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International Centre for Diffraction Data and American Society for Metals database survey of thermoelectric half-Heusler material systems

  • Winnie Wong-Ng (a1) and J. Yang (a2)


Phase diagrams and X-ray powder diffraction patterns provide critical information for thermoelectric (TE) research. We have conducted a survey of phase diagrams and powder diffraction patterns of TE systems in the ASM (American Society for Metals) Metal/Alloy database and ICDD (International Centre for Diffraction Data) PDF (Powder Diffraction File), respectively, for their availability and crystal systems. In this report, we focus on TE materials that have the half-Heusler XYZ structure, and related compounds, based on a set of materials selection rules. We found that among 306 potential XYZ compounds that we have surveyed, 234 have powder diffraction patterns in the PDF, but only 28 have phase diagram information, and 67 do not have any crystallographic information. Among the 234 phases with powder patterns, 84 were reported to have cubic F43m half-Heusler type structure, and the remainder have hexagonal, orthorhombic or other structure types. Some XYZ compounds have both cubic and hexagonal phases. This information will provide the basis for future activities for the improvement of the databases. These activities include filling the missing gaps in both phase equilibria database and the PDF, as well as adding TE and pertinent physical properties to the PDF.


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Asahi, R., Morkkawa, T., Hazama, H., and Matsubara, M. J. (2008). “Materials design and development of functional materials for industry,” Phys. Condens. Matter 20, 64227.
Bardin, O. I., Bodak, O. I., Belan, B. D., Kryvulya, L. V., and Protsyk, O. S. (1999). “The La–Ag–Ge system,” Visn. L'viv. Derzh. Univ., Ser. Khim. 38, 5863 (in Ukrainian) + F41.
Bardyn, O., Belan, B. D., Bodak, O. I., Protsyk, O. S., and Shpyrka, Z. M. (2001). “The system La–Ag–Si,” Visn. L'viv. Derzh. Univ., Ser. Khim. 40, 5760 (in Ukrainian).
Belan, B. D., Bodak, O. I., Gladyshevskii, R. E., Soroka, I., Kuzhel, B. S., Protsyk, O. S., and Stets', I. N. (2005). “Interaction of the components in the systems Ce–Ag–Si at 500°C and Eu–Ag–Si at 400°C,” J. Alloys Compd. 396, 212216.
Belan, B. D., Soroka, I. N., Kryvulya, L. V., Bodak, O. I., and Protsyk, O. S. (1999). “Isothermal section of the phase diagram Eu–Ag–Ge system at 670 K,” Visn. L'viv. Derzh. Univ., Ser. Khim. 38, 5457 (in Ukrainian).
Bodak, O. I., Romaka, V. V., Tkachuk, A. V., Romaka, L. P., and Stadnyk, Y. V. (2005). “Phase equilibria in the Dy–Cu–Sn ternary system,” J. Alloys Compd. 395, 113116.
Boulet, P., Mazzone, D., Noel, H., Riani, P., Rogl, P., and Ferro, R. (1999). “The system Ce–Ag–Sn: phase equilibria and magnetic properties,” Intermetallics 7, 931935.
Boulet, P., Mazzone, D., Noel, H., Rogl, P., and Ferro, R. (2001). Phase equilibria and magnetic studies in the ternary system Ce–Au–Sn, J. Alloys Compd. 317/318, 350356.
Chornobryvets, L., Bodak, O. I., and Berezyuk, D. A. (2001). “The Gd–Cu–Si system,” Visn. L'viv. Derzh. Univ., Ser. Khim. 40, 4447 (in Ukrainian).
Chykhrij, S. I. and Smetana, V. B. (2005). “Phase equilibria and crystal structures of the compounds in the Pr–Ni–Sb system at 870 K,” J. Alloys Compd. 400, 100105.
Cordruwisch, E., Kaczorowski, D., Saccone, A., Rogl, P., and Ferro, R. (1999). “Constitution, structural chemistry, and magnetism of the ternary system Ce–Ag–Ge,” J. Phase Equilib. 20, 407422.
Dwight, A. E., Harper, W. C., and Kimball, C. W. (1973). “HoPtSn and other intermetallic compounds with the Fe2P-type structure,” J. Less Common Met. 30, 1.
Dzioba, M. M., Savysyuk, I. A., Shcherban, O. O., and Gladyshevskii, E. I. (1996). “Pseudobinary CeAg2–CeSi2, PrAg2–PrSi2 and PrAg2–PrGe2 systems,” Visn. L'viv. Derzh. Univ., Ser. Khim. 36, 5965 (in Ukrainian).
Heusler, F. (1903). “Über Magnetische Manganlegierungen”. Verhandlungen der Deutschen,” Verh Deutsch. Phys. Ges. 5, 219.
Jeitschko, W. (1970). “Transition metal stannides with MgAgAs and MnCu2Al type structure,” Metall. Trans. A: Phys. Metall. Mater. Sci. 1, 31593162.
Jung, D., Koo, H.-J., and Whangbo, M.-H. (2000). “Study of the 18-electron band gap and … band structure calculations,” J. Mol. Struct. 527, 113.
Kaczarska, K., Pierre, J., Balla, J., Tobola, J., Skolozdra, R. V., and Melnik, G. A. (1998). “Physical properties of the weak itinerant ferromagnet CoVSb and related semi-Heusler compounds,” J. Magn. Magn. Mater. 187, 210220.
Komarovskaya, L. P., Mkhailiv, L. A., and Skolozdra, R. V. (1989). “The ternary Pr(Lu)–Cu–Sn system,” Russ. Metall. 4, 204208.
Kotur, B. Y. and Gladyshevskij, E. I. (1981). “A note on the crystal structure of two ScCuSAi phases,” J. Less Common Met. 81, 7178.
Larson, P., Mahanti, S. D., Sportouch, S., and Kanatzidis, M. G. (1999). “Electronic structure of rare-earth nickel pnictides: narrow-gap thermoelectric materials,” Phys. Rev. B 59, 15660.
Marazza, R., Rossi, D., and Ferro, R. (1980). “CaIn2-type and MgAgAs-Type ReSbPd compounds (RE = rare earth element),” J. Less Common Met. (Switzerland) 75, 2528.
Martin, J., Tritt, T., and Uher, C. (2010). “High temperature Seebeck coefficient metrology,” J. Appl. Phys. 108, 121101.
Mazzone, D., Riani, P., Zanicchi, G., Marazza, R., and Ferro, R. (2002). “The isothermal section at 400 °C of the Pr–Ag–Sn ternary system,” Intermetallics, 10, 801809.
Mozharivskyj, Y. A., Kuz'ma, Y. B., and Sichevich, O. M. (1998). “Y–Ni–Bi and Ho–Ni–Bi Systems,” Neorg. Mater. 34, 851854 (in Russian).
Ogut, S. and Rabe, K. (1995). “Band gap and stability in the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf): A first-principles study,” Phys. Rev. B 51, 10443.
Riani, P., Fornasini, M. L., Marazza, R., Mazzone, D., Zanicchi, G., and Ferro, R. (1999). “The isotermal section at 400 °C of the Nd–Cu–Sn ternary system,” Intermetallics 7, 835846.
Salamakha, P. S. and Zaplatynsky, O. V. (1997). “X-ray investigation of the ternary Nd–Cu–Si and Nd–Cu–Pb systems at 870 K,” J. Alloys Compd. 260, 127130.
Senkovska, I. V., Mudryk, Y. S., Romaka, L. P., and Bodak, O. I. (2000). “The (Sm,Er)–Cu–Sn ternary systems,” J. Alloys Compd. 312, 124129.
Skolozdra, R. V. and Okhrimovich, K. O. (1971). “The Nb–Co–Sn and Nb–Ni–Sn Systems,” Russ. Metall. (UK) 6, 135138.
Stadnyk, Y. V. and Romaka, L. P. (2001). “Phase equilibria in the Hf–Ni–Sn ternary system and crystal structure of the Hf2Ni2Sn compound,” J. Alloys Compd. 316, 169171.
Tobola, J. and Pierre, J. (2000). “Electronic phase diagram of the XTZ (X = Fe, Co, Ni; T = Ti, V, Zr, N, Mn, Z = Sn, Sb) semi-Heusler compounds,” J. Alloys Compd. 296, 243.
Tobola, J., Pierre, J., Kaprzyk, S., Skolozdra, R. V., and Kouacou, M. A. (1998). “Crossover from semiconductor to magnetic metal in semi-Heusler phases as a function of valence electron concentration,” J. Phys. Condens. Matter 10, 10131032.
Tritt, T. M. and Subramanian, M. A. guest editors (2006). Harvesting Energy through Thermoelectrics: Power Generation and Cooling (MRS Bulletin, published by Materials Research Society, Warrendale, PA), pp. 188195.
Uher, C., Yang, J., Hu, S., Morelli, D. T., and Meisner, G. P. (1999). “Transport properties of pure and doped MNiSn (M = Zr, Hf),” Phys. Rev. B 59, 8615.
Yang, J., Li, H., Wu, T., Zhang, W., Chen, L., and Yang, J. (2008). “Evaluation of half-Heusler compounds as thermoelectric materials based on the calculated electrical transport properties,” Adv. Funct. Mater. 18, 28802888.
Zanicchi, G., Mazzone, D., Fornasini, M. L., Riani, P., Marazza, R., and Ferro, R. (1999). “Yb–Cu–Sn system: the isothermal section at 400 °C,” Intermetallics, 7, 957966.
Zaplatynsky, O. V. (2000). “Interaction behavior of Nd and Au with elements of group IVA at 600 °C,” Visn. L'viv. Derzh. Univ., Ser. Khim. 39, 8791.
Zaplatynsky, O. V., Prots, Y. M., Salamakha, P. S., Muratova, L. O., and Bodak, O. I. (1996). “The X-ray investigation of the ternary Nd–Ag–Si system,” J. Alloys Compd. 232, L1L4.
Zhuang, Y., Qin, C., and Li, J. (1991). “The isothermal section (500 °C) of the phase diagram of the ternary system Cu–Sn–Y,” J. Less Common Met. 175, 97101.


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International Centre for Diffraction Data and American Society for Metals database survey of thermoelectric half-Heusler material systems

  • Winnie Wong-Ng (a1) and J. Yang (a2)


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