Final Magnetic Moment1.000 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-2.626 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 + Li3PO4 |
Band Gap1.412 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 226.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 144.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.0 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 198.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 348.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 226.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 216.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 283.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 152.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 271.2 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 247.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 199.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 283.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 304.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 339.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 226.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 1> | 279.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 216.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 226.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 304.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 113.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 293.9 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 247.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 98.0 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 283.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 283.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 271.2 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 283.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 348.2 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 283.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 283.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 248.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 180.8 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 283.1 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 169.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 289.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 -1> | 283.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 304.7 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 113.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 199.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 99.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 283.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 283.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 339.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 226.7 |
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 |
---|---|---|---|
MnSiO3 (mp-647680) | 0.5819 | 1.255 | 3 |
Ni6P7O24 (mp-504372) | 0.6436 | 0.009 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5681 | 0.007 | 3 |
Mn4(PO4)3 (mp-540522) | 0.5693 | 0.035 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5718 | 0.007 | 3 |
LiFePO4 (mp-761535) | 0.5175 | 0.099 | 4 |
LiMn4(PO4)3 (mp-504397) | 0.5662 | 0.041 | 4 |
LiMn5P3O13 (mp-762783) | 0.5488 | 0.058 | 4 |
Li3Mo3P3O17 (mp-582900) | 0.5152 | 0.000 | 4 |
LiMn2(PO4)2 (mp-767906) | 0.5549 | 0.049 | 4 |
Li5Fe3Sb2(PO4)6 (mp-775964) | 0.6306 | 0.100 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5471 | 0.197 | 5 |
Li5Fe3Cu2(PO4)6 (mp-776934) | 0.6306 | 0.068 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.6109 | 0.083 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6064 | 0.000 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6802 | 0.173 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6961 | 0.039 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.6874 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.6950 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.6521 | 0.083 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.8519 eV |
Corrected Energy-265.4842 eV
-265.4842 eV = -246.6698 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction) - 3.3640 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)