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-2.513 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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 ToLi3Cr2(PO4)3 + Li3PO4 + Cr2O3 |
Band Gap2.345 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 0 0> | <1 0 -1> | 202.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 134.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 333.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 66.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 199.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 199.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 159.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 195.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 325.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 325.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 333.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 333.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 260.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 195.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 333.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 199.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 333.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 266.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 333.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 113.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 65.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 195.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 325.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 226.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 195.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 325.6 |
C (mp-66) | <1 0 0> | <1 0 -1> | 202.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 325.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 260.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 195.4 |
GaP (mp-2490) | <1 1 1> | <1 0 -1> | 202.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 66.6 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 113.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 199.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 195.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 325.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 269.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 260.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 199.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 195.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 -1> | 269.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 260.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2SiO4 (mp-758006) | 0.5228 | 0.058 | 3 |
Ca3SiO5 (mp-641754) | 0.5520 | 0.020 | 3 |
Ca3SiO5 (mp-554141) | 0.6085 | 0.061 | 3 |
Na3FeO3 (mp-566513) | 0.5770 | 0.000 | 3 |
La2Mn2O5 (mp-1099627) | 0.6090 | 0.095 | 3 |
Li2CrSiO5 (mp-761444) | 0.4104 | 0.087 | 4 |
Li2MnPO5 (mp-865136) | 0.2681 | 0.272 | 4 |
Li2VSiO5 (mp-767449) | 0.3532 | 0.143 | 4 |
Li2FePO5 (mp-861176) | 0.2469 | 0.274 | 4 |
Na2ZrGeO5 (mp-561346) | 0.4666 | 0.021 | 4 |
Li2CrPO4F (mp-770894) | 0.4816 | 0.151 | 5 |
Li5CrP2(O4F)2 (mp-770679) | 0.4175 | 0.037 | 5 |
Li5VP2(O4F)2 (mp-762793) | 0.3761 | 0.073 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.3675 | 0.036 | 5 |
Li2VPO4F (mp-849509) | 0.4306 | 0.365 | 5 |
Li3MnVP2(HO5)2 (mp-765960) | 0.7377 | 0.045 | 6 |
Li2MnVP2(HO5)2 (mp-849530) | 0.7259 | 0.026 | 6 |
Li3VFeP2(HO5)2 (mp-765312) | 0.7011 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.7462 eV |
Corrected Energy-529.9190 eV
-529.9190 eV = -485.7234 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 16.1040 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)