Final Magnetic Moment5.000 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-2.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2O3 + V2O3 |
Band Gap1.626 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 281.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 168.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 168.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 229.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 56.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 56.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 328.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 168.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 316.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 225.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 280.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 311.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 135.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 174.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 56.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 56.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 174.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 237.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 316.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 49.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 248.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 45.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 316.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 225.9 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 135.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 328.0 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 266.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 224.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 174.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 223.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 225.9 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 135.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 177.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 280.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 198.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.3 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 178.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 198.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 153.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 280.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 90.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 168.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 234.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 271.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 266.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 90.4 |
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 |
---|---|---|---|
VCrO3 (mp-775827) | 0.0406 | 0.008 | 3 |
VCrO3 (mp-770843) | 0.0324 | 0.007 | 3 |
VCrO3 (mp-768065) | 0.0413 | 0.721 | 3 |
VCrO3 (mp-769640) | 0.0345 | 0.032 | 3 |
VCrO3 (mp-770849) | 0.0424 | 0.032 | 3 |
Mg2VWO6 (mvc-5881) | 0.3184 | 0.023 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3504 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3394 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.2533 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.2549 | 0.000 | 4 |
Mn2O3 (mp-770543) | 0.0816 | 0.064 | 2 |
Tm2S3 (mp-14787) | 0.0818 | 0.020 | 2 |
Al2S3 (mp-1079029) | 0.0798 | 0.040 | 2 |
Lu2S3 (mp-2826) | 0.0845 | 0.000 | 2 |
Cr2O3 (mp-19399) | 0.0859 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5909 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7175 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6665 | 0.056 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: V_pv Cr_pv O |
Final Energy/Atom-7.9799 eV |
Corrected Energy-182.8045 eV
-182.8045 eV = -159.5971 eV (uncorrected energy) - 14.7800 eV (MP Advanced Correction) - 8.4275 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)