Final Magnetic Moment0.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.448 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2WO8 + P2O5 + LiPO3 + P3(WO6)2 |
Band Gap0.063 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
C (mp-66) | <1 1 0> | <1 0 0> | 145.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 172.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 172.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 172.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 172.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 145.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 172.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 172.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 172.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 172.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
P2WO7 (mvc-5592) | 0.4982 | 0.165 | 3 |
SnP2O7 (mvc-5322) | 0.4965 | 0.111 | 3 |
V(PO3)3 (mp-705305) | 0.4857 | 0.163 | 3 |
P8W3O29 (mp-777230) | 0.4820 | 0.061 | 3 |
V(PO3)4 (mp-695778) | 0.4849 | 0.033 | 3 |
Li3V3P8O29 (mp-865197) | 0.2523 | 0.041 | 4 |
Li3V3P8O29 (mp-764150) | 0.2490 | 0.045 | 4 |
Li3V3P8O29 (mp-764123) | 0.2704 | 0.045 | 4 |
Li3Nb3P8O29 (mp-777751) | 0.2383 | 0.032 | 4 |
Li3V3P8O29 (mp-761943) | 0.2762 | 0.045 | 4 |
Cr19O48 (mp-850874) | 0.6550 | 0.167 | 2 |
V5O12 (mp-776915) | 0.5944 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.6269 | 0.085 | 2 |
Cr3O8 (mp-557959) | 0.7234 | 0.048 | 2 |
LiBS4(ClO3)4 (mp-555090) | 0.5826 | 0.005 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.6387 | 0.061 | 5 |
LiVSO4F3 (mp-769603) | 0.6708 | 0.088 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5023 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5854 | 0.026 | 5 |
KFeBP2HO9 (mp-635134) | 0.6505 | 0.112 | 6 |
RbScBP2HO9 (mp-23809) | 0.6260 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6561 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6384 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6042 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6431 | 0.050 | 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-7.1166 eV |
Corrected Energy-664.6343 eV
-664.6343 eV = -597.7955 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 26.1060 eV (MP Advanced 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)