Final Magnetic Moment6.000 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-2.382 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.076 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 ToLi4P2O7 + Li2Ni3(P2O7)2 + WO3 |
Band Gap2.190 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 264.6 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 253.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 66.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 153.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 330.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 198.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 66.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 198.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 230.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 306.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 76.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 108.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 66.2 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 253.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 330.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 108.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 306.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 198.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 198.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 306.8 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 108.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 215.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 198.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 264.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 264.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 200.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 66.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 153.4 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 215.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 264.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 217.2 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 127.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 198.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 198.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 198.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 230.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 230.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 306.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 -1 1> | 253.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 132.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 198.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 230.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 -1> | 215.9 |
TeO2 (mp-2125) | <1 0 0> | <0 1 -1> | 215.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 76.7 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 -1> | 108.0 |
MgO (mp-1265) | <1 0 0> | <0 1 -1> | 108.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 198.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.6549 | 0.018 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5631 | 0.020 | 3 |
FeMoO4 (mp-541843) | 0.6651 | 0.000 | 3 |
MgMoO4 (mp-19047) | 0.6625 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.6556 | 0.000 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.3899 | 0.052 | 4 |
Li5V4(PO4)6 (mp-853263) | 0.4194 | 0.008 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.4330 | 0.005 | 4 |
Li5V(PO4)3 (mp-763444) | 0.4316 | 0.093 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.4135 | 0.048 | 4 |
Li6Mn3Nb(PO4)6 (mp-850496) | 0.2291 | 0.065 | 5 |
Li6VNi3(PO4)6 (mp-762748) | 0.2143 | 0.077 | 5 |
Li6NbCo3(PO4)6 (mp-762735) | 0.1933 | 0.187 | 5 |
Li6Fe3Sb(PO4)6 (mp-762448) | 0.2843 | 0.071 | 5 |
Li6Mn3P6WO24 (mp-769612) | 0.2718 | 0.074 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2862 | 0.099 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4210 | 0.085 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-743387) | 0.4249 | 0.015 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.4190 | 0.078 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.4472 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P W_pv O |
Final Energy/Atom-6.5143 eV |
Corrected Energy-288.2709 eV
-288.2709 eV = -260.5730 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.8430 eV (MP Advanced Correction)
|
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)