Final Magnetic Moment0.000 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-2.908 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.300 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 179.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 288.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 298.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 113.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 113.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 288.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 113.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 298.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 113.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 288.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 298.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 253.1 |
Al (mp-134) | <1 1 1> | <1 0 1> | 113.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 179.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 298.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 113.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 238.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 179.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 288.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 253.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 113.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 298.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 298.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 179.0 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 253.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 238.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 253.1 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 253.1 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 113.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 288.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 298.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 298.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 179.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 253.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 179.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 253.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 238.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 298.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 288.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 255.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 179.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 113.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
360 | 154 | 154 | 0 | 0 | 0 |
154 | 275 | 170 | 5 | 0 | 0 |
154 | 170 | 275 | -5 | 0 | 0 |
0 | 5 | -5 | 98 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.9 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 6.4 | -3.2 | -0.5 | 0 | 0 |
-1.4 | -3.2 | 6.4 | 0.5 | 0 | 0 |
0 | -0.5 | 0.5 | 10.2 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV83 GPa |
Bulk Modulus KV207 GPa |
Shear Modulus GR78 GPa |
Bulk Modulus KR206 GPa |
Shear Modulus GVRH80 GPa |
Bulk Modulus KVRH206 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbFeO4 (mp-34591) | 0.3646 | 0.034 | 3 |
TaFeO4 (mp-39933) | 0.3740 | 0.034 | 3 |
VOF (mp-768032) | 0.3673 | 0.035 | 3 |
NbFeO4 (mp-691132) | 0.3820 | 0.034 | 3 |
TaFeO4 (mp-694839) | 0.3871 | 0.034 | 3 |
LiMn2OF5 (mp-767727) | 0.4896 | 0.109 | 4 |
LiVOF3 (mp-764787) | 0.4005 | 0.017 | 4 |
LiV3O5F3 (mp-764776) | 0.4261 | 0.047 | 4 |
LiV3O5F3 (mp-764754) | 0.4862 | 0.053 | 4 |
InCu(MoO4)2 (mp-618075) | 0.4508 | 0.037 | 4 |
NbO2 (mp-821) | 0.1283 | 0.003 | 2 |
VO2 (mp-1094031) | 0.4176 | 0.018 | 2 |
TaO2 (mp-510) | 0.1652 | 0.060 | 2 |
TcO2 (mp-33137) | 0.4086 | 0.000 | 2 |
ReO2 (mp-1095546) | 0.4156 | 0.076 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv O |
Final Energy/Atom-9.1054 eV |
Corrected Energy-229.7652 eV
-229.7652 eV = -218.5286 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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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)