Final Magnetic Moment4.001 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-2.326 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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. |
Density7.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2WO6 + AlWO4 + WO2 |
Band Gap1.632 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 [2] |
Hall-P 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%)
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> | <1 0 1> | 230.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 87.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 230.3 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 269.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 224.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 87.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 176.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 256.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 123.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 164.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 183.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.4 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 184.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 130.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 205.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 123.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 104.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 176.1 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 257.9 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 339.0 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 224.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 164.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 123.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 183.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 260.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 184.3 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 224.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 164.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 183.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 301.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 123.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 164.7 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 147.4 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 257.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 205.9 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 150.7 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 184.2 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 308.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 209.5 |
Te2W (mp-22693) | <1 1 0> | <1 -1 1> | 233.0 |
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 |
---|---|---|---|
Li2VF5 (mp-767661) | 0.5493 | 0.050 | 3 |
Nb2SbO6 (mp-755840) | 0.4352 | 0.084 | 3 |
Ta2SnO6 (mp-556489) | 0.5253 | 0.000 | 3 |
TaAsO4 (mp-770359) | 0.5601 | 0.039 | 3 |
UCuO4 (mp-28073) | 0.5701 | 0.056 | 3 |
Li3V4(OF3)3 (mp-777658) | 0.5205 | 0.087 | 4 |
Li3V4(OF3)3 (mp-779822) | 0.5177 | 0.087 | 4 |
LiV2OF5 (mp-777088) | 0.5359 | 0.050 | 4 |
LiCo(WO4)2 (mp-25483) | 0.4284 | 0.066 | 4 |
LiNi(WO4)2 (mp-25603) | 0.4521 | 0.090 | 4 |
SbO2 (mp-560098) | 0.7027 | 0.001 | 2 |
SbO2 (mp-1819) | 0.6669 | 0.002 | 2 |
SbO2 (mvc-6570) | 0.7419 | 0.137 | 2 |
Ta2O5 (mp-10390) | 0.7172 | 0.008 | 2 |
SbO2 (mp-230) | 0.7426 | 0.000 | 2 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.7447 | 0.003 | 5 |
Li7Zr3Nb(TeO6)4 (mp-766103) | 0.6063 | 0.021 | 5 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.5325 | 0.028 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.7045 | 0.020 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Al V_pv W_pv O |
Final Energy/Atom-7.5167 eV |
Corrected Energy-106.2028 eV
-106.2028 eV = -90.2004 eV (uncorrected energy) - 10.3840 eV (MP Advanced Correction) - 5.6183 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)