Final Magnetic Moment4.014 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-2.445 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.070 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. |
Density4.20 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 Gap0.855 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 250.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 113.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 140.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 113.2 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 140.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 161.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 250.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 181.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 230.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 140.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 226.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 142.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 140.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 250.7 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 140.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 250.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 250.7 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 161.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 250.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 83.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 250.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 113.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 161.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 113.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 142.3 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 181.8 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 161.5 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 140.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 250.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 115.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 161.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 161.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 115.2 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 113.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 167.1 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 226.4 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 226.4 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 250.7 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 250.7 |
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 |
---|---|---|---|
V2P3O10 (mp-540351) | 0.3666 | 0.116 | 3 |
Fe(PO3)2 (mp-649683) | 0.3624 | 0.218 | 3 |
Ni4P7O24 (mp-504245) | 0.3210 | 0.049 | 3 |
Mo2P3O11 (mp-32108) | 0.3771 | 0.061 | 3 |
Cr2P3O11 (mp-31719) | 0.3496 | 0.080 | 3 |
Li3Fe(PO3)8 (mp-31887) | 0.3575 | 0.062 | 4 |
LiNi4P7O24 (mp-705375) | 0.3529 | 0.128 | 4 |
LiMo4P7O24 (mp-705113) | 0.3558 | 0.000 | 4 |
LiSn(PO3)4 (mp-757806) | 0.3634 | 0.057 | 4 |
LiMo2(PO4)3 (mp-32118) | 0.1689 | 0.096 | 4 |
Cr19O48 (mp-850874) | 0.7470 | 0.167 | 2 |
LiMnV(P2O7)2 (mp-764454) | 0.4808 | 0.007 | 5 |
LiVCr(P2O7)2 (mp-767608) | 0.4913 | 0.003 | 5 |
LiVFe(P2O7)2 (mp-767272) | 0.4869 | 0.001 | 5 |
LiMnV(PO4)3 (mp-770143) | 0.4634 | 0.104 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.4882 | 0.001 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4850 | 0.003 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6743 | 0.028 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6208 | 0.041 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6877 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7052 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7107 | 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-7.2400 eV |
Corrected Energy-589.7985 eV
-589.7985 eV = -521.2806 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)