Final Magnetic Moment0.499 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-2.642 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6V3P8O29 + LiVPO5 + Li3PO4 |
Band Gap1.385 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 MauguinP3 [147] |
Hall-P 3 |
Point Group1 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 291.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 252.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 208.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 292.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 292.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 208.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 366.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 326.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 183.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 101.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 264.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 101.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 264.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 331.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 255.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 264.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 366.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 264.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 208.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 208.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 326.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 265.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 292.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 208.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 61.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 326.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 182.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 81.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 264.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 224.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 264.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 252.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 291.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 126.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 326.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 218.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 145.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCrO4 (mp-769911) | 0.7271 | 0.073 | 3 |
Fe4As2O11 (mp-31803) | 0.7253 | 0.136 | 3 |
MgCrO4 (mp-540704) | 0.7012 | 0.902 | 3 |
NaVO3 (mp-19083) | 0.7380 | 0.000 | 3 |
CrCdO4 (mp-19630) | 0.7347 | 0.013 | 3 |
Li2P2WO8 (mp-762289) | 0.1435 | 0.024 | 4 |
Li2Cr(PO4)2 (mp-764976) | 0.2170 | 0.109 | 4 |
Li2Nb(PO4)2 (mp-760377) | 0.1448 | 0.102 | 4 |
Li2Fe(PO4)2 (mp-762553) | 0.4565 | 0.252 | 4 |
Li2Mo(PO4)2 (mp-585209) | 0.3743 | 0.023 | 4 |
LiMn2P2HO8 (mp-779995) | 0.6280 | 0.036 | 5 |
Li3MnP2HO8 (mp-763836) | 0.6217 | 0.212 | 5 |
Li6MnV3(PO4)6 (mp-778701) | 0.6303 | 0.117 | 5 |
Li3MnV(PO4)3 (mp-778890) | 0.6495 | 0.068 | 5 |
LiFe2P2HO8 (mp-773622) | 0.6266 | 0.032 | 5 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6723 | 0.015 | 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-6.9507 eV |
Corrected Energy-390.6382 eV
-390.6382 eV = -361.4369 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 6.7280 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)