Final Magnetic Moment12.000 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-2.351 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2P2O7 + LiCrPHO5 + CrP + H2O |
Band Gap1.909 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 MauguinC2/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 -1> | 141.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 154.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 301.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 154.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 141.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 243.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 301.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 301.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 243.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 243.2 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 141.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 301.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 141.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 154.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 154.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 141.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 301.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 243.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 243.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 141.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 154.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 162.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 154.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 154.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 154.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 243.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 301.5 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 301.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 81.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 154.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 154.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 154.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 226.1 |
C (mp-48) | <1 0 1> | <0 1 0> | 301.5 |
C (mp-48) | <1 1 0> | <0 1 0> | 301.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 301.5 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 301.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 243.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 243.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 154.5 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.7261 | 0.067 | 3 |
Zn2P2O7 (mp-551741) | 0.7326 | 0.034 | 3 |
Fe4As2O11 (mp-31803) | 0.6502 | 0.136 | 3 |
Co2P2O7 (mp-559697) | 0.7249 | 0.000 | 3 |
Fe2P3O10 (mp-540498) | 0.7229 | 0.277 | 3 |
Co5P4(HO2)10 (mp-743741) | 0.6172 | 0.187 | 4 |
LiP4WO12 (mp-763383) | 0.6388 | 0.107 | 4 |
LiMn(PO3)4 (mp-769533) | 0.5881 | 0.118 | 4 |
Na3H(SO4)2 (mp-23780) | 0.6446 | 0.000 | 4 |
LiCo2(PO3)5 (mp-699346) | 0.6320 | 0.122 | 4 |
LiFe3P3(HO6)2 (mp-780853) | 0.4314 | 0.357 | 5 |
Mn3AgAs3(HO6)2 (mp-633671) | 0.4540 | 0.000 | 5 |
LiV3P3(HO6)2 (mp-778630) | 0.4056 | 0.021 | 5 |
LiMn3P3(HO6)2 (mp-780879) | 0.3318 | 0.009 | 5 |
NaMn3P3(HO6)2 (mp-25705) | 0.3702 | 0.000 | 5 |
NaCoBP2H2O9 (mp-601388) | 0.5930 | 0.052 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.7255 | 0.081 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-7.0414 eV |
Corrected Energy-324.6732 eV
-324.6732 eV = -295.7402 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 12.0780 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)