Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.900 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2W2O9 + WO3 + O2 |
Band Gap0.000 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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 310.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 217.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 264.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 182.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 135.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 270.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 245.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 257.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 264.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 264.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 243.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 248.4 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 100.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 241.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 304.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 264.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 217.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 121.8 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 60.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 211.2 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 279.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 211.2 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 304.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 217.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 279.4 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 243.6 |
BN (mp-984) | <1 1 1> | <0 1 1> | 245.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn(WO4)2 (mvc-655) | 0.4322 | 0.151 | 3 |
Sn(WO4)2 (mvc-660) | 0.4276 | 0.097 | 3 |
Co(WO4)2 (mvc-632) | 0.4053 | 0.193 | 3 |
V(WO4)2 (mvc-642) | 0.4474 | 0.111 | 3 |
Sb(WO4)2 (mvc-645) | 0.2675 | 0.137 | 3 |
LiVOF3 (mp-764842) | 0.5916 | 0.053 | 4 |
YCu3(WO4)6 (mvc-13588) | 0.5413 | 0.157 | 4 |
FeTeO3F (mp-566335) | 0.6503 | 0.000 | 4 |
BaMgSbF7 (mvc-10357) | 0.5850 | 0.061 | 4 |
BaZnSbF7 (mvc-10400) | 0.6531 | 0.057 | 4 |
V5O12 (mp-777580) | 0.7278 | 0.085 | 2 |
Mn7F18 (mp-765911) | 0.6991 | 0.037 | 2 |
SbO2 (mp-560098) | 0.7226 | 0.001 | 2 |
W3O8 (mvc-788) | 0.4722 | 0.090 | 2 |
Ta2O5 (mp-10390) | 0.7362 | 0.008 | 2 |
TiMnH12(OF)6 (mp-867077) | 0.6922 | 0.031 | 5 |
RbMnH2OF4 (mp-634767) | 0.7421 | 0.009 | 5 |
MnGaH4O2F5 (mp-542928) | 0.7423 | 0.000 | 5 |
KMnH2OF4 (mp-541666) | 0.6963 | 0.014 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Bi W_pv O |
Final Energy/Atom-6.9029 eV |
Corrected Energy-180.5046 eV
-180.5046 eV = -151.8640 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 11.2366 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)