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-0.862 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. |
Density6.38 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.020 | 263.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.035 | 292.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.038 | 247.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.041 | 292.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.042 | 247.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.050 | 247.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.053 | 165.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.059 | 292.1 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.067 | 82.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.071 | 82.6 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.080 | 165.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.084 | 116.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.084 | 165.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.090 | 165.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.091 | 233.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.093 | 58.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.109 | 165.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.181 | 247.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.186 | 292.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.188 | 292.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.198 | 233.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.204 | 165.3 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.219 | 165.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.228 | 82.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.230 | 247.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.243 | 175.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.245 | 292.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.258 | 116.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.266 | 165.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.272 | 247.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.302 | 82.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.310 | 175.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.330 | 165.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.366 | 165.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.391 | 292.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.395 | 116.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.420 | 247.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.431 | 233.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.447 | 165.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.453 | 131.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.456 | 82.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.465 | 233.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.465 | 233.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.465 | 175.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.496 | 292.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.509 | 175.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.532 | 175.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.533 | 58.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.535 | 82.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.548 | 247.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
217 | 80 | 80 | 0 | 0 | 0 |
80 | 212 | 84 | -3 | 0 | 0 |
80 | 84 | 212 | 3 | 0 | 0 |
0 | -3 | 3 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 6 | -1.8 | 0.3 | 0 | 0 |
-1.5 | -1.8 | 6 | -0.3 | 0 | 0 |
0 | 0.3 | -0.3 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 16.7 |
Shear Modulus GV65 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCuP (mp-20203) | 0.6163 | 0.215 | 3 |
EuTl2Pd (mp-3891) | 0.5745 | 0.000 | 3 |
LaCd2Pd (mp-12469) | 0.6237 | 0.000 | 3 |
YbIn2Rh (mp-12813) | 0.6013 | 0.000 | 3 |
Fe2NiP (mp-571370) | 0.2961 | 0.000 | 3 |
Ti3Si (mp-980420) | 0.3136 | 0.018 | 2 |
Tm3Sb (mp-17861) | 0.2832 | 0.021 | 2 |
Hf3P (mp-504812) | 0.0981 | 0.000 | 2 |
Mn3P (mp-19884) | 0.3425 | 0.026 | 2 |
Ti3P (mp-31214) | 0.1821 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv P |
Final Energy/Atom-8.6263 eV |
Corrected Energy-276.0425 eV
-276.0425 eV = -276.0425 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)