Final Magnetic Moment1.999 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-2.479 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density7.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2WO6 + W8O21 + AlWO4 + W |
Band Gap1.328 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 50.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 47.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 174.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 152.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 229.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 152.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 236.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 254.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 50.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 58.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 208.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 284.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 114.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 314.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 142.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 254.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 236.7 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 142.0 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 221.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 199.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.2 |
BN (mp-984) | <1 0 1> | <0 1 1> | 165.8 |
BN (mp-984) | <1 1 1> | <1 1 0> | 300.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 228.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 305.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 291.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 142.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 314.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 254.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 284.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 229.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 233.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 254.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 225.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 116.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 331.3 |
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 |
---|---|---|---|
LiFeF4 (mp-776791) | 0.1662 | 0.004 | 3 |
Fe3(OF2)2 (mp-780146) | 0.1917 | 0.661 | 3 |
Fe2WO6 (mp-25749) | 0.1619 | 0.506 | 3 |
AlW3O8 (mvc-702) | 0.1607 | 0.083 | 3 |
CoMoO4 (mp-561638) | 0.1844 | 0.114 | 3 |
AlSb(WO4)2 (mvc-665) | 0.1414 | 0.181 | 4 |
AlCr(WO4)2 (mvc-684) | 0.1170 | 0.046 | 4 |
AlRe(WO4)2 (mvc-735) | 0.1434 | 0.247 | 4 |
AlFe(WO4)2 (mvc-836) | 0.0589 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.1329 | 0.088 | 4 |
ZnF2 (mp-7709) | 0.2191 | 0.006 | 2 |
MnF2 (mp-622966) | 0.2346 | 0.009 | 2 |
MnF2 (mp-556585) | 0.2459 | 0.009 | 2 |
SiO2 (mp-10948) | 0.2476 | 0.254 | 2 |
SiO2 (mp-32667) | 0.2312 | 0.241 | 2 |
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-7.6723 eV |
Corrected Energy-216.2802 eV
Uncorrected energy = -184.1362 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV
Corrected energy = -216.2802 eV
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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)