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 OrderingFiM |
Formation Energy / Atom-2.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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 ToV3O7 + V2O5 |
Band Gap1.199 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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 |
---|---|---|---|
Nb4VO12 (mp-767656) | 0.3957 | 0.084 | 3 |
LiMn2F7 (mp-766853) | 0.4692 | 0.064 | 3 |
MnV4O12 (mp-762803) | 0.3284 | 0.067 | 3 |
Co(WO4)2 (mvc-632) | 0.5148 | 0.193 | 3 |
V(WO4)2 (mvc-642) | 0.5060 | 0.111 | 3 |
YCu3(WO4)6 (mvc-13588) | 0.5441 | 0.157 | 4 |
LiV(OF)2 (mp-765914) | 0.5553 | 0.099 | 4 |
LiV4O5F7 (mp-777081) | 0.4512 | 0.089 | 4 |
LiV4O5F7 (mp-782711) | 0.5608 | 0.040 | 4 |
LiV4O5F7 (mp-782707) | 0.5345 | 0.068 | 4 |
Mn7F18 (mp-765911) | 0.6830 | 0.037 | 2 |
V2O5 (mp-542844) | 0.7232 | 0.057 | 2 |
W3O8 (mvc-788) | 0.7052 | 0.089 | 2 |
Ta2O5 (mp-10390) | 0.6437 | 0.008 | 2 |
CoMoH2SeO7 (mp-866972) | 0.7265 | 0.000 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.7410 | 0.047 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
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)