Final Magnetic Moment0.023 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-2.294 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density4.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + Li3PO4 + W |
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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 160.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 160.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 241.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 112.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 137.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 112.1 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 137.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 160.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 178.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 224.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 137.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 224.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 137.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 241.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 80.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 160.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 241.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 160.8 |
Ni (mp-23) | <1 0 0> | <1 1 -1> | 159.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 80.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 112.1 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 137.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 80.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 112.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 160.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 138.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 224.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 224.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 80.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 112.1 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 137.9 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 178.1 |
NaCl (mp-22862) | <1 0 0> | <1 1 -1> | 159.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 241.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 196.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 -1> | 159.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 241.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 80.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 112.1 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 137.9 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 112.1 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 137.9 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 224.1 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 224.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 160.8 |
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 |
---|---|---|---|
MnCrO4 (mp-769911) | 0.5042 | 0.073 | 3 |
Fe4(PO4)3 (mp-31780) | 0.4890 | 0.007 | 3 |
MgCrO4 (mp-540704) | 0.5093 | 0.902 | 3 |
FeMoO4 (mp-541843) | 0.5110 | 0.399 | 3 |
MnMoO4 (mp-19081) | 0.4877 | 0.000 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.1662 | 0.041 | 4 |
Li2Co2(SO4)3 (mp-767434) | 0.2683 | 0.032 | 4 |
Li5V4(PO4)6 (mp-853263) | 0.2666 | 0.030 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.1697 | 0.022 | 4 |
Li3V2(PO4)3 (mp-19615) | 0.2344 | 0.126 | 4 |
Li6Mn3Nb(PO4)6 (mp-850496) | 0.3253 | 0.067 | 5 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.3175 | 0.023 | 5 |
Li6Fe3Sb(PO4)6 (mp-762448) | 0.3251 | 0.065 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.3198 | 0.102 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.2052 | 0.057 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.3919 | 0.095 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.3635 | 0.080 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.3782 | 0.081 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.3985 | 1.367 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.3980 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7398 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv P W_pv O |
Final Energy/Atom-6.8007 eV |
Corrected Energy-612.5729 eV
-612.5729 eV = -544.0550 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 33.7099 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)