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-2.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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 ToV2O3 + Cr2O3 |
Band Gap0.014 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) | <1 0 0> | <1 0 0> | 287.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 309.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 316.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 252.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 112.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 229.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 287.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 305.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 225.7 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 316.0 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 225.7 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 135.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 135.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 224.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 140.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 191.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 199.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 45.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 258.3 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 305.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 153.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.6 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 225.7 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 270.9 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 135.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 287.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 199.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 316.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 199.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 248.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 252.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 153.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 322.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 287.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 90.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.8 |
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) | 0.0298 | 0.012 | 3 |
VCrO3 (mp-770779) | 0.0324 | 0.009 | 3 |
VCrO3 (mp-768065) | 0.0248 | 0.011 | 3 |
VCrO3 (mp-769640) | 0.0297 | 0.011 | 3 |
VCrO3 (mp-770849) | 0.0321 | 0.011 | 3 |
Mg2VWO6 (mvc-5881) | 0.3113 | 0.023 | 4 |
Mg2TiWO6 (mvc-5939) | 0.3424 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3369 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.2414 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.2514 | 0.000 | 4 |
Ho2S3 (mp-978093) | 0.0941 | 0.012 | 2 |
Mn2O3 (mp-770543) | 0.0867 | 0.064 | 2 |
Tm2S3 (mp-14787) | 0.0917 | 0.020 | 2 |
Al2S3 (mp-1079029) | 0.0906 | 0.040 | 2 |
Cr2O3 (mp-19399) | 0.0938 | 0.000 | 2 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.7482 | 0.089 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5856 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7155 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6647 | 0.058 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7473 | 0.104 | 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-8.0035 eV |
Corrected Energy-183.2784 eV
-183.2784 eV = -160.0710 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)