Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 + V3O7 |
Band Gap1.195 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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 291.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 211.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 291.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 238.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 79.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 174.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 26.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 143.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 186.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 301.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 291.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 277.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 301.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 215.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 223.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 52.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 172.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 211.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 54.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 215.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 291.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 215.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 238.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 185.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 174.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 52.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 291.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 172.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 301.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 215.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 129.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 291.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 277.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 248.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 186.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 86.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 185.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 317.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 333.8 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 260.6 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 310.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 223.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 86.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 108.1 |
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 |
---|---|---|---|
FeTe2BrO5 (mp-566807) | 0.5184 | 0.000 | 4 |
LiVWO6 (mp-768026) | 0.5196 | 0.057 | 4 |
LiV4O5F7 (mp-777081) | 0.4127 | 0.089 | 4 |
LiV4O5F7 (mp-782707) | 0.5366 | 0.068 | 4 |
LiV2(OF)3 (mp-782821) | 0.5360 | 0.097 | 4 |
W3O8 (mvc-788) | 0.6926 | 0.090 | 2 |
V2F7 (mp-765242) | 0.5196 | 0.089 | 2 |
Mn7F18 (mp-765911) | 0.5450 | 0.037 | 2 |
Mn2F7 (mp-765923) | 0.6769 | 0.052 | 2 |
Sb2O5 (mp-771699) | 0.6748 | 0.079 | 2 |
MnV4O12 (mp-762803) | 0.3224 | 0.071 | 3 |
V3O5F3 (mp-765623) | 0.3717 | 0.067 | 3 |
LiMn2F7 (mp-766853) | 0.4856 | 0.064 | 3 |
Nb4VO12 (mp-767656) | 0.4588 | 0.054 | 3 |
Na6Mo11O36 (mp-642881) | 0.4791 | 0.006 | 3 |
LiVTe(WO6)2 (mp-765616) | 0.6464 | 0.046 | 5 |
TiZnH12(OF)6 (mp-866807) | 0.7336 | 0.020 | 5 |
KMnH4Cl3O2 (mp-743617) | 0.6724 | 0.000 | 5 |
LiVH2OF5 (mp-762218) | 0.6800 | 0.032 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.7332 | 0.030 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points48 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.4294 eV |
Corrected Energy-143.1370 eV
-143.1370 eV = -126.2996 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.4100 eV (MP Advanced 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)