Final Magnetic Moment3.000 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-2.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.290 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. |
Density6.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + W + WO2 |
Band Gap1.491 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 232.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 266.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 266.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 290.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 203.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 177.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 59.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 203.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 153.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 257.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 205.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 261.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 177.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 319.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 333.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 154.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 211.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 133.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 203.2 |
BN (mp-984) | <1 1 0> | <1 1 0> | 66.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 203.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 126.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 295.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 236.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 257.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 58.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 205.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 218.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 290.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 42.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 199.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 203.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 333.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 211.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 290.4 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 205.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 205.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 319.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 169.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 205.3 |
Al (mp-134) | <1 0 0> | <0 1 1> | 256.6 |
Al (mp-134) | <1 1 0> | <0 1 1> | 205.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 84.6 |
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 |
---|---|---|---|
AlMoO3 (mvc-15905) | 0.4945 | 0.160 | 3 |
YTcN3 (mp-989640) | 0.5708 | 0.021 | 3 |
YWN3 (mp-989615) | 0.5740 | 0.000 | 3 |
YMoN3 (mp-989604) | 0.5760 | 0.000 | 3 |
LiAg2F4 (mp-752878) | 0.5158 | 0.047 | 3 |
LiVSiO4 (mp-767049) | 0.6005 | 0.014 | 4 |
LiCoSiO4 (mp-763500) | 0.5618 | 0.158 | 4 |
LiFeSiO4 (mp-861542) | 0.5713 | 0.050 | 4 |
Li4Co2(PO4)3 (mp-773927) | 0.6013 | 0.055 | 4 |
LiMnSiO4 (mp-780533) | 0.5746 | 0.044 | 4 |
Li4MnV(PO4)3 (mp-770137) | 0.6814 | 0.026 | 5 |
Li3MnV(PO4)3 (mp-778788) | 0.6620 | 0.021 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6659 | 0.092 | 5 |
Li8Mn3V(PO4)6 (mp-770206) | 0.6940 | 0.040 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.6922 | 0.028 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6882 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Al W_pv O |
Final Energy/Atom-7.3536 eV |
Corrected Energy-172.9043 eV
-172.9043 eV = -147.0728 eV (uncorrected energy) - 17.4040 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)