Table 3. Examples of Materials That Have Novel Physical Properties and/or Potential Applications with EhullMP > 0.16 eV/Atom and EhullML < 0.06 eV/Atoma.
| materials | MP ID | EhullMP | EhullML | characterization method(s) | comment/novel physical property/potential application |
|---|---|---|---|---|---|
| MnSnIr | mp-11480 | 0.5117 | 0 | experiment | largest difference between EhullMP and EhullML |
| Ta3Pb | mp-1187214 | 0.3386 | 0 | experiment | superconductor85 |
| AgRh | mp-1183233 | 0.2633 | 0.0359 | experiment | electrocatalyst71 |
| FeCoSn | mp-1025124 | 0.1836 | 0.0384 | experiment | tuning phase transitions for isostructural alloying96 |
| SmCo4Ag | mp-1219086 | 0.1797 | 0.0493 | experiment | positively correlated magnetization with temperature79 |
| Li3(FeS2)2 | mp-753818 | 0.1697 | 0.0180 | experiment | Li–FeS2 battery electrode70 |
| PdRu | mp-1186459 | 0.2277 | 0.0032 | experiment | catalyst72 |
| Ni3Ag | mp-1100764 | 0.2332 | 0 | experiment | dual-frequency absorption74 |
| Rb2NaTaF6 | mp-1114459 | 0.2038 | 0 | experiment | large anisotropic shift from both covalent and polarization spin transfer mechanisms80 |
| Nb3Tl | mp-569366 | 0.2083 | 0 | experiment | superconductor84 |
| UPb3 | mp-1184128 | 0.1621 | 0 | experiment | sharp metamagnetic transitions81 |
| Cu3N | mp-1933 | 0.1865 | 0.0464 | experiment | light recording media75 |
| FeNi2 | mp-1072076 | 0.1858 | 0.0292 | experiment | size-dependent catalytic activity73 |
| HfCo7 | mp-1105489 | 0.2098 | 0.0500 | experiment | rare-earth-free permanent magnets82 |
| MnBi | mp-1185989 | 0.2078 | 0 | experiment/DFT | half-metallic ferromagnetism78 |
| Be2Si | mp-1009829 | 0.2352 | 0.0272 | experiment/DFT | hybrid nodal-line semimetal77 |
| Mn2Hg5 | mp-30720 | 0.2362 | 0 | experiment/DFT | π-based covalent magnetism83 |
| Ta3Bi | mp-1187199 | 0.3442 | 0 | DFT | topological dirac semimetal93 |
| MnCrSb | mp-1221652 | 0.2564 | 0 | DFT | half-metallicity94 |
| LiB11 | mp-1180507 | 0.2084 | 0.0234 | DFT | pseudo-plasticity92 |
| NiAg3 | mp-976762 | 0.1850 | 0 | DFT | acetylene adsorbent91 |
| Li2VN2 | mp-1246112 | 0.1615 | 0.0279 | DFT | Li-ion battery electrode89 |
| LiGdO3 | mp-1185401 | 0.3476 | 0.0575 | machine learning | perovskite with high tolerance factor90 |
| LiPmO3 | mp-1185388 | 0.2815 | 0 | machine learning | perovskite with high tolerance factor90 |
a
The materials with the experiment as one of the characterization methods are synthesized materials, and others are currently only hypothetical. Ehull is in the unit of eV/atom.