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 OrderingAFM |
Formation Energy / Atom-2.083 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + V |
Band Gap0.783 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 80.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 169.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 115.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 71.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 133.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 89.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 49.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 81.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 197.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 276.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 8.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 49.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 97.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 89.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 119.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 81.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 184.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 311.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 178.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 284.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 271.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 279.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 296.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 318.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 159.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 204.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 222.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 199.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 207.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 240.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 240.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 197.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 276.2 |
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 |
---|---|---|---|
Li2TiCrO4 (mp-773295) | 0.1778 | 0.085 | 4 |
Li2CrFeO4 (mp-769983) | 0.2064 | 0.003 | 4 |
Li2FeCuO4 (mp-773313) | 0.1905 | 0.064 | 4 |
Li2FeCuO4 (mp-773460) | 0.1615 | 0.045 | 4 |
Li2NiSnO4 (mp-775035) | 0.2024 | 0.013 | 4 |
MnO (mp-714882) | 0.1266 | 0.000 | 2 |
MnS (mp-2065) | 0.1349 | 0.060 | 2 |
CuO (mp-704419) | 0.1358 | 0.193 | 2 |
NiO (mp-715434) | 0.1357 | 0.000 | 2 |
CoO (mp-19079) | 0.1358 | 0.020 | 2 |
NaLaSe2 (mp-999472) | 0.1052 | 0.000 | 3 |
AgBiSe2 (mp-27916) | 0.1010 | 0.002 | 3 |
AgSbTe2 (mp-12360) | 0.1051 | 0.017 | 3 |
AgBiS2 (mp-29678) | 0.1046 | 0.016 | 3 |
LiZnO2 (mp-754344) | 0.1053 | 0.081 | 3 |
S (mp-10869) | 0.1984 | 0.622 | 1 |
Hg (mp-982872) | 0.1368 | 0.020 | 1 |
K (mp-998881) | 0.1752 | 0.108 | 1 |
P (mp-604573) | 0.1781 | 0.141 | 1 |
Te (mp-10654) | 0.1498 | 0.044 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points72 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.8978 eV |
Corrected Energy-36.3596 eV
-36.3596 eV = -31.5910 eV (uncorrected energy) - 3.3640 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)