Final Magnetic Moment2.000 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-2.698 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2(PO4)3 + Li3PO4 |
Band Gap1.760 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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 62.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 310.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 181.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 209.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 302.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 209.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 209.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.5 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 104.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 181.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 104.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 302.6 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 304.0 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 261.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 260.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 62.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 209.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 302.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 242.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 209.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 62.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 302.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 302.6 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 62.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 209.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 302.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 186.4 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 304.0 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 260.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 244.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 244.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 260.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 186.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 248.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 260.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 209.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 260.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 209.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 302.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 310.7 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 261.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 209.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 248.6 |
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 |
---|---|---|---|
MnCrO4 (mp-769911) | 0.5932 | 0.071 | 3 |
ZnCrO4 (mp-772296) | 0.6018 | 0.017 | 3 |
MgCrO4 (mp-540704) | 0.6124 | 0.902 | 3 |
VInO4 (mp-541501) | 0.6187 | 0.020 | 3 |
CrCdO4 (mp-19630) | 0.6043 | 0.012 | 3 |
LiTiP2O7 (mp-762355) | 0.5513 | 0.091 | 4 |
NaInP2O7 (mp-6290) | 0.5219 | 0.000 | 4 |
LiP2WO7 (mp-763478) | 0.5498 | 0.053 | 4 |
Li3Mo3(PO4)4 (mp-32062) | 0.5575 | 0.016 | 4 |
NaMoP2O7 (mp-25059) | 0.5465 | 0.000 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.5674 | 0.452 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.5752 | 0.131 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.5678 | 0.208 | 5 |
Li3MnV(PO4)3 (mp-778788) | 0.5479 | 0.021 | 5 |
Li4MnV(PO4)3 (mp-770136) | 0.5636 | 0.028 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6251 | 0.081 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6514 | 0.020 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6730 | 0.513 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6844 | 0.015 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6600 | 0.399 | 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-6.8356 eV |
Corrected Energy-308.9973 eV
-308.9973 eV = -287.0963 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 5.0460 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)