Final Magnetic Moment0.059 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-0.133 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density7.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Sb + Sb |
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/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.002 | 272.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.006 | 238.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.007 | 340.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.007 | 170.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.009 | 340.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.012 | 306.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.020 | 170.3 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.046 | 306.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.050 | 144.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.051 | 170.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.052 | 340.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.057 | 238.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.057 | 289.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.060 | 170.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.060 | 102.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.060 | 272.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.063 | 102.2 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.064 | 170.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.067 | 204.4 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.068 | 144.5 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.071 | 192.7 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.074 | 192.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.085 | 192.7 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.091 | 240.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.100 | 170.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.101 | 170.3 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.103 | 136.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.108 | 238.5 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.111 | 240.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.115 | 204.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.116 | 240.9 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.119 | 192.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.120 | 306.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.122 | 240.9 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.125 | 240.9 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.126 | 192.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.131 | 103.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.131 | 192.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.132 | 306.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.134 | 238.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.140 | 68.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.142 | 272.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.143 | 238.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.158 | 170.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.160 | 238.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.161 | 306.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.162 | 306.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.174 | 170.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.178 | 192.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.179 | 337.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
142 | 55 | 55 | 0 | 0 | 0 |
55 | 137 | 86 | -2 | 0 | 0 |
55 | 86 | 137 | 2 | 0 | 0 |
0 | -2 | 2 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 73 | 0 |
0 | 0 | 0 | 0 | 0 | 73 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 12.7 | -7.2 | 0.7 | 0 | 0 |
-2.1 | -7.2 | 12.7 | -0.7 | 0 | 0 |
0 | 0.7 | -0.7 | 14.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.6 | 0 |
0 | 0 | 0 | 0 | 0 | 13.6 |
Shear Modulus GV58 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.94 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sb |
Final Energy/Atom-7.0147 eV |
Corrected Energy-63.1319 eV
-63.1319 eV = -63.1319 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)