Final Magnetic Moment4.000 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-2.534 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density3.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5Cr3(PO4)4 + CrP + Cr2P2O7 + Cr2O3 |
Band Gap2.378 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> | <0 1 1> | 173.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 108.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 253.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 295.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 253.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 189.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 316.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 246.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 295.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 253.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 295.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 189.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 236.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 316.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 316.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 189.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 316.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 126.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 189.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 259.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 63.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 189.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.2 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 295.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 236.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 189.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 316.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 316.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 246.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 177.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 108.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 126.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 316.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 253.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 316.6 |
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 |
---|---|---|---|
Mn3(PO4)2 (mp-699908) | 0.6103 | 0.010 | 3 |
V3(PO4)2 (mp-770844) | 0.5934 | 0.073 | 3 |
Mn3(PO4)2 (mp-770563) | 0.6195 | 0.015 | 3 |
Na4CoO4 (mp-764107) | 0.6025 | 0.088 | 3 |
Cd3(AsO4)2 (mp-13602) | 0.4773 | 0.000 | 3 |
LiNiPO4 (mp-765391) | 0.3575 | 0.253 | 4 |
LiCuPO4 (mp-758990) | 0.2985 | 0.072 | 4 |
LiMnPO4 (mp-861465) | 0.4541 | 0.063 | 4 |
LiCoPO4 (mp-772438) | 0.3344 | 0.194 | 4 |
LiFePO4 (mp-765950) | 0.2619 | 0.066 | 4 |
Li2V2SiGeO10 (mp-765775) | 0.7402 | 0.061 | 5 |
NaCa2SiO4F (mp-684821) | 0.6943 | 0.291 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6402 | 0.186 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7470 | 0.319 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.6153 | 0.111 | 6 |
Na2SrLiVP2O9 (mp-763837) | 0.6101 | 0.101 | 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-7.0976 eV |
Corrected Energy-436.0407 eV
-436.0407 eV = -397.4634 eV (uncorrected energy) - 22.4733 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)