Final Magnetic Moment8.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.593 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO |
Band Gap0.428 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/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.001 | 263.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.006 | 103.5 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.007 | 150.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.008 | 122.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.009 | 94.7 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.011 | 251.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.011 | 83.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.015 | 251.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.018 | 169.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.021 | 94.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.023 | 112.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.025 | 188.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.027 | 71.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.028 | 94.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.030 | 150.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.033 | 134.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.035 | 197.6 |
LaF3 (mp-905) | <1 0 1> | <1 1 1> | 0.035 | 280.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.039 | 203.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.042 | 150.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.045 | 167.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.050 | 310.5 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.051 | 122.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.060 | 47.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.072 | 160.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.072 | 83.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.075 | 225.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.078 | 83.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.078 | 94.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.078 | 169.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.085 | 213.2 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.091 | 318.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.092 | 331.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.097 | 272.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.098 | 211.3 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.099 | 150.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.101 | 331.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.102 | 211.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.103 | 112.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.105 | 84.7 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.110 | 280.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.110 | 280.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.113 | 150.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.113 | 150.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.115 | 47.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.119 | 103.5 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 0.119 | 134.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.120 | 37.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.120 | 71.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.122 | 251.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 32 | 80 | 0 | 0 | 0 |
32 | 227 | 80 | 0 | 0 | 0 |
80 | 80 | 318 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -0.3 | -1.2 | 0 | 0 | 0 |
-0.3 | 4.8 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 88.8 | 0 | 0 |
0 | 0 | 0 | 0 | 88.8 | 0 |
0 | 0 | 0 | 0 | 0 | 375.7 |
Shear Modulus GV44 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy20.19 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PtS (mp-558811) | 0.1418 | 0.000 | 2 |
PtS (mp-288) | 0.1423 | 0.000 | 2 |
PdO (mp-1336) | 0.0808 | 0.000 | 2 |
CrO (mp-780820) | 0.1368 | 0.083 | 2 |
CuO (mp-1692) | 0.1487 | 0.000 | 2 |
CuPdO2 (mp-996971) | 0.1444 | 0.018 | 3 |
LiAuO2 (mp-996959) | 0.1304 | 0.000 | 3 |
LiAgO2 (mp-996988) | 0.1724 | 0.046 | 3 |
CuPtO2 (mp-996954) | 0.1744 | 0.025 | 3 |
CuPtO2 (mp-997098) | 0.1440 | 0.007 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.5732 eV |
Corrected Energy-33.1634 eV
-33.1634 eV = -26.2928 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 1.4046 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)