Final Magnetic Moment9.988 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-2.351 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.172 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. |
Density3.25 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 Gap2.340 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 289.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 303.0 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 221.0 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 193.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 241.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 326.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 211.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 227.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 193.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 193.2 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 193.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 216.5 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 227.8 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 289.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 255.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 255.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 255.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 235.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 151.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 255.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 105.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 312.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 259.7 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 168.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 147.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 156.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 156.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 312.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 313.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 326.5 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 294.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 227.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 279.8 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 220.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 279.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 303.0 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 168.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 235.0 |
Te2W (mp-22693) | <1 1 0> | <1 -1 1> | 220.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 312.5 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 168.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 294.6 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 146.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 233.2 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 338.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 259.7 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 227.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 216.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 139.9 |
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 |
---|---|---|---|
Na2Si2O5 (mp-3193) | 0.5910 | 0.000 | 3 |
Cr4P2O9 (mp-773396) | 0.5214 | 0.230 | 3 |
Mn7(PO4)6 (mp-770696) | 0.6169 | 0.010 | 3 |
Mn4(PO4)3 (mp-540522) | 0.6370 | 0.035 | 3 |
Na15Mo7N19 (mp-1029862) | 0.6307 | 0.000 | 3 |
LiMn4(PO4)3 (mp-849480) | 0.4493 | 0.055 | 4 |
LiCr4(PO4)3 (mp-780337) | 0.4185 | 0.172 | 4 |
LiMn4(PO4)3 (mp-504397) | 0.3916 | 0.041 | 4 |
LiFe4(PO4)3 (mp-762839) | 0.4329 | 0.285 | 4 |
Li3Sb3(PO4)4 (mp-759918) | 0.3950 | 0.053 | 4 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.5068 | 0.197 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.5969 | 0.083 | 5 |
Na4CaFe4(PO4)6 (mp-694917) | 0.5868 | 1.016 | 5 |
Li4Ni5Te(PO4)6 (mp-775640) | 0.5811 | 0.126 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.5029 | 0.000 | 5 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.6309 | 0.184 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.6103 | 0.725 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.6529 | 0.081 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.6558 | 0.101 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.5967 | 0.083 | 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-7.2251 eV |
Corrected Energy-216.3790 eV
-216.3790 eV = -195.0774 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0650 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)