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 OrderingFM |
Formation Energy / Atom-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density6.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2W2O9 + WO3 + O2 |
Band Gap0.189 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 53.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 214.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 237.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 155.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 217.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 155.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 155.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 158.4 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 208.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 192.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 181.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 362.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 268.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 166.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 231.1 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 84.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 222.2 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 249.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 155.2 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 203.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 181.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 211.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 145.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 237.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 166.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 337.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 222.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 248.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 136.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 316.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 217.3 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 262.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 231.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 108.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 165.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 108.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 160.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 254.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 155.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 231.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 254.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 210.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 264.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 264.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 124.2 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 295.6 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 181.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 217.3 |
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 |
---|---|---|---|
SmTaO4 (mp-770284) | 0.6343 | 0.018 | 3 |
NdTaO4 (mp-18433) | 0.6372 | 0.015 | 3 |
PbWO4 (mp-540719) | 0.5330 | 0.000 | 3 |
Ta2PbO6 (mp-771771) | 0.6311 | 0.031 | 3 |
NbBiO4 (mp-23413) | 0.5329 | 0.005 | 3 |
LiV2O5F (mp-766776) | 0.5249 | 0.047 | 4 |
LiVWO6 (mp-768026) | 0.5672 | 0.054 | 4 |
YAg(WO4)2 (mvc-586) | 0.4873 | 0.036 | 4 |
YAg(WO4)2 (mvc-653) | 0.5388 | 0.008 | 4 |
TiF4 (mvc-13239) | 0.6720 | 0.075 | 2 |
CrO3 (mvc-13134) | 0.7058 | 0.200 | 2 |
WF4 (mvc-14582) | 0.6620 | 0.002 | 2 |
BiO2 (mp-557993) | 0.7307 | 0.000 | 2 |
WN2 (mp-776321) | 0.7235 | 0.143 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Bi W_pv O |
Final Energy/Atom-6.8879 eV |
Corrected Energy-90.0877 eV
-90.0877 eV = -75.7674 eV (uncorrected energy) - 8.7020 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)