Final Magnetic Moment0.079 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.325 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi3Sb |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.014 | 166.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.021 | 111.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.029 | 222.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.029 | 111.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.030 | 157.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.035 | 166.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.036 | 55.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.047 | 78.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.071 | 235.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.073 | 111.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.080 | 235.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.085 | 235.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.094 | 222.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.113 | 222.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.147 | 222.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.190 | 55.5 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.200 | 157.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.219 | 166.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.235 | 277.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.268 | 222.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.272 | 235.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.279 | 314.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.286 | 222.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.297 | 222.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.334 | 277.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.353 | 235.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.359 | 277.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.388 | 277.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.406 | 55.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.416 | 222.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.417 | 222.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.422 | 222.1 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 0.426 | 124.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.428 | 124.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.436 | 111.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.437 | 157.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.443 | 333.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.446 | 333.2 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.451 | 277.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.457 | 277.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.462 | 222.1 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.471 | 235.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.492 | 235.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.497 | 314.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.499 | 277.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.526 | 111.1 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.534 | 277.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.548 | 235.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.551 | 277.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.560 | 157.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
198 | 54 | 54 | 0 | 0 | 0 |
54 | 214 | 76 | 0 | 0 | 0 |
54 | 76 | 214 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -1 | -1 | 0 | 0 | 0 |
-1 | 5.5 | -1.7 | 0 | 0 | 0 |
-1 | -1.7 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13.4 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.1 |
Shear Modulus GV59 GPa |
Bulk Modulus KV111 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH110 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb5SiSn2 (mp-7557) | 0.4925 | 0.001 | 3 |
Ti5FeSb2 (mp-30326) | 0.5801 | 0.022 | 3 |
Ti5Sb2Rh (mp-16687) | 0.2005 | 0.030 | 3 |
Ti5CuSb2 (mp-13020) | 0.1333 | 0.001 | 3 |
Nb5GaSn2 (mp-17230) | 0.3845 | 0.000 | 3 |
Ta5Ga3 (mp-568376) | 0.2434 | 0.006 | 2 |
Ta5Si3 (mp-570287) | 0.2572 | 0.051 | 2 |
Nb5Ga3 (mp-570293) | 0.2062 | 0.008 | 2 |
Zr5Al3 (mp-16724) | 0.2050 | 0.037 | 2 |
Nb5Si3 (mp-567996) | 0.2052 | 0.045 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Sb |
Final Energy/Atom-7.2783 eV |
Corrected Energy-116.4527 eV
-116.4527 eV = -116.4527 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)