Final Magnetic Moment1.766 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-2.598 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li11V8(PO4)12 + Li6V3P8O29 + LiMnPO4 + Li3PO4 |
Band Gap0.963 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 263.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 263.9 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 197.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 316.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 263.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 263.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 263.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 263.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 263.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 263.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 263.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 263.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 263.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 316.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 153.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 316.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 263.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 316.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 263.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 316.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 1> | 219.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 316.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 263.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 263.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 316.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 211.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 -1> | 169.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 316.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 263.9 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 -1> | 251.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 263.9 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 316.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 263.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 316.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 263.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 316.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 -1 0> | 197.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 263.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 211.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 316.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 158.4 |
SiC (mp-8062) | <1 1 1> | <1 -1 0> | 197.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 158.4 |
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 |
---|---|---|---|
CaTcN3 (mp-989634) | 0.5976 | 0.012 | 3 |
Mn2PO5 (mp-771449) | 0.5729 | 1.293 | 3 |
CdGeO3 (mp-2951) | 0.6046 | 0.001 | 3 |
Li2Cr2O7 (mp-770745) | 0.6043 | 0.068 | 3 |
VSiO3 (mp-769952) | 0.5950 | 0.019 | 3 |
LiCu4(PO4)3 (mp-761193) | 0.3698 | 0.084 | 4 |
Li3Ti2(PO4)3 (mp-758287) | 0.3263 | 0.098 | 4 |
Li3Ni2(PO4)3 (mp-504123) | 0.3800 | 0.072 | 4 |
Na3Fe2(MoO4)3 (mp-560526) | 0.3193 | 0.219 | 4 |
Na3In2(AsO4)3 (mp-22804) | 0.4025 | 0.000 | 4 |
Li6MnV3(PO4)6 (mp-764970) | 0.0396 | 0.204 | 5 |
Li6MnV3(PO4)6 (mp-764856) | 0.1097 | 0.168 | 5 |
Li3MnV(PO4)3 (mp-779239) | 0.1007 | 0.062 | 5 |
Li6MnV3(PO4)6 (mp-764756) | 0.0505 | 0.154 | 5 |
Li6MnV3(PO4)6 (mp-779407) | 0.0785 | 0.122 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6931 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6973 | 0.080 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5738 | 0.008 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6482 | 0.031 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6726 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-6.9860 eV |
Corrected Energy-606.0415 eV
-606.0415 eV = -558.8779 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4537 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)