Final Magnetic Moment1.485 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-2.379 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + P2WO8 + P2W2O11 |
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 0> | <0 0 1> | 125.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 301.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 301.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 125.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 301.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 251.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 301.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 195.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 125.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 301.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 125.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 301.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 195.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 301.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 251.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 240.9 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 301.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 301.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 251.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 251.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 301.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 180.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 301.2 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 301.2 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 240.9 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 301.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 251.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 301.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 180.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 199.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 301.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 301.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 190.3 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 240.9 |
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 |
---|---|---|---|
P2WO8 (mp-767803) | 0.2512 | 0.007 | 3 |
Mo(PO4)2 (mp-32056) | 0.2337 | 0.016 | 3 |
Mo(PO4)2 (mp-32119) | 0.2643 | 0.013 | 3 |
Mo2P3O13 (mp-585184) | 0.1802 | 0.000 | 3 |
Mo2P3O13 (mp-704225) | 0.1111 | 0.000 | 3 |
NaMo(PO4)2 (mp-622295) | 0.3551 | 0.007 | 4 |
CsMo4(PO4)7 (mp-645605) | 0.3461 | 0.000 | 4 |
NbTl(PO4)2 (mp-541436) | 0.4175 | 0.002 | 4 |
NaMo2P3O13 (mp-566386) | 0.4038 | 0.000 | 4 |
RbMo2P3O13 (mp-19555) | 0.3570 | 0.000 | 4 |
V5O12 (mp-776915) | 0.6079 | 0.032 | 2 |
CsKMo4(P3O13)2 (mp-699557) | 0.3835 | 0.002 | 5 |
RbLiV(PO4)2 (mp-764302) | 0.7194 | 0.057 | 5 |
CsVGa(PO5)2 (mp-863295) | 0.4965 | 0.103 | 5 |
RbVGa(PO5)2 (mp-863294) | 0.6237 | 0.133 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.6230 | 0.005 | 5 |
RbScBP2HO9 (mp-23809) | 0.7493 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7240 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.7359 | 0.000 | 6 |
CsFeBP2HO9 (mp-761395) | 0.6926 | 0.118 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: P W_pv O |
Final Energy/Atom-7.3042 eV |
Corrected Energy-597.1330 eV
Uncorrected energy = -525.9050 eV
Composition-based energy adjustment (-0.687 eV/atom x 52.0 atoms) = -35.7240 eV
Composition-based energy adjustment (-4.438 eV/atom x 8.0 atoms) = -35.5040 eV
Corrected energy = -597.1330 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)