Final Magnetic Moment9.001 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-2.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density3.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + CrPO4 |
Band Gap1.860 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 209.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 244.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 130.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 284.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.2 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 261.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 167.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 284.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 130.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 130.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 130.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 130.7 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 261.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 261.4 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 244.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 244.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 213.2 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 213.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 231.0 |
SiC (mp-7631) | <1 1 1> | <0 1 1> | 244.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 -1> | 130.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 284.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 284.2 |
Mg (mp-153) | <1 1 0> | <0 1 -1> | 261.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 -1> | 261.4 |
GaP (mp-2490) | <1 1 0> | <0 1 -1> | 130.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 213.2 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 142.1 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 122.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 284.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 231.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 231.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 -1> | 261.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 142.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 142.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 213.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 -1> | 174.6 |
CsI (mp-614603) | <1 1 0> | <0 1 -1> | 261.4 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 130.7 |
ZnO (mp-2133) | <1 0 0> | <0 1 -1> | 261.4 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 244.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 -1> | 130.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 284.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg3(AsO4)2 (mp-756919) | 0.3510 | 0.000 | 3 |
V3(PO4)2 (mp-769580) | 0.4366 | 0.054 | 3 |
Mg3(PO4)2 (mp-14396) | 0.3361 | 0.000 | 3 |
Co3(PO4)2 (mp-19264) | 0.4172 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.4350 | 0.000 | 3 |
Li3Ni3(PO4)4 (mp-504236) | 0.1046 | 0.060 | 4 |
Li3Ti3(PO4)4 (mp-758035) | 0.1507 | 0.079 | 4 |
Li3Cr3(PO4)4 (mp-31654) | 0.0689 | 0.039 | 4 |
Li3V3(PO4)4 (mp-32511) | 0.1161 | 0.015 | 4 |
Li3Ni3(PO4)4 (mp-32379) | 0.1147 | 0.124 | 4 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.6350 | 0.044 | 5 |
FeCoPO4F (mp-705338) | 0.5958 | 0.007 | 5 |
LiCrPO4F (mp-762791) | 0.5805 | 0.087 | 5 |
Y4Mn13Si2(SbO14)2 (mvc-9485) | 0.6575 | 0.079 | 5 |
Y4Fe13Si2(SbO14)2 (mvc-9713) | 0.6577 | 0.124 | 5 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6680 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6956 | 0.027 | 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-7.1699 eV |
Corrected Energy-610.2203 eV
Uncorrected energy = -559.2533 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.999 eV/atom x 9.0 atoms) = -17.9910 eV
Corrected energy = -610.2203 eV
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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)