Final Magnetic Moment0.002 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-0.792 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. |
Density12.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP42/n [86] |
HallP 4n 1n |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 160.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 227.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 170.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 256.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 341.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 241.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 227.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 170.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 170.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 284.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 227.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 241.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 284.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 284.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 227.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 80.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 241.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 227.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 284.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 284.2 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 128.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 113.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 160.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 113.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 160.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 170.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 56.8 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 241.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 227.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 227.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 113.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 284.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 160.8 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 241.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 170.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 284.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 170.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 227.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 241.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 160.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 284.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 256.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 284.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 170.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 284.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 341.1 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 160.8 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 284.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCuP (mp-20203) | 0.6000 | 0.215 | 3 |
EuTl2Pd (mp-3891) | 0.5711 | 0.000 | 3 |
LaCd2Pd (mp-12469) | 0.6204 | 0.000 | 3 |
YbIn2Rh (mp-12813) | 0.5915 | 0.000 | 3 |
Fe2NiP (mp-571370) | 0.3028 | 0.000 | 3 |
Ti3Si (mp-980420) | 0.2629 | 0.018 | 2 |
Tm3Sb (mp-17861) | 0.2886 | 0.021 | 2 |
Zr3P (mp-22447) | 0.0981 | 0.000 | 2 |
Mn3P (mp-19884) | 0.3274 | 0.026 | 2 |
Ti3P (mp-31214) | 0.1405 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv P |
Final Energy/Atom-9.6135 eV |
Corrected Energy-307.6315 eV
-307.6315 eV = -307.6315 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)