Final Magnetic Moment0.000 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-2.345 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + Cr5O12 + O2 |
Band Gap0.430 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 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 282.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 235.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 282.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 282.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 235.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 235.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 245.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 235.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 265.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 235.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 177.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 129.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.5 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 258.3 |
BN (mp-984) | <1 0 1> | <1 0 1> | 258.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 265.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 245.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 282.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 129.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 88.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 122.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 282.3 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 236.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 236.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 94.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 282.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 265.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 235.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 265.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 235.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 88.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 314.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 314.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 157.0 |
C (mp-48) | <0 0 1> | <0 1 1> | 236.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 265.4 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 314.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 235.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 265.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 282.3 |
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 |
---|---|---|---|
ZnSeO4 (mp-778924) | 0.5646 | 0.000 | 3 |
Si2Sn2O7 (mp-769046) | 0.4099 | 0.086 | 3 |
Sn2Ge2O7 (mp-768877) | 0.5288 | 0.059 | 3 |
CoSeO4 (mp-555991) | 0.5765 | 0.000 | 3 |
MgSeO4 (mp-560670) | 0.5759 | 0.000 | 3 |
Li2Mn2P2O9 (mp-762720) | 0.4736 | 0.076 | 4 |
LiFeP2O7 (mp-31854) | 0.5137 | 0.021 | 4 |
LiVPO5 (mp-763521) | 0.2362 | 0.127 | 4 |
Li3Ti2(PO4)3 (mp-758362) | 0.5134 | 0.095 | 4 |
Na3Al2(AsO4)3 (mp-556676) | 0.5096 | 0.000 | 4 |
CrO2 (mvc-11581) | 0.6569 | 0.166 | 2 |
VO2 (mp-777469) | 0.7268 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6365 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6727 | 0.281 | 2 |
K3LiMn4(MoO4)6 (mp-743574) | 0.5507 | 0.000 | 5 |
NaAl3P2(HO3)4 (mp-706525) | 0.5898 | 0.006 | 5 |
LiCrPO4F (mp-770575) | 0.4456 | 0.054 | 5 |
K2LiTi2(AsO5)2 (mp-772826) | 0.5895 | 0.107 | 5 |
Na2Co5Mo4(ClO4)4 (mp-699543) | 0.5569 | 0.000 | 5 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.5989 | 0.000 | 6 |
NaCa9Ti9Nb(SiO5)10 (mp-534850) | 0.6158 | 0.000 | 6 |
Ca5DyTi5Fe(SiO5)6 (mp-743624) | 0.6053 | 0.005 | 6 |
NaCa4Ti4Nb(SiO5)5 (mp-720204) | 0.6070 | 0.073 | 6 |
NaCa8SmTi10(SiO5)10 (mp-705853) | 0.6028 | 0.002 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5124 | 0.068 | 7 |
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-6.8689 eV |
Corrected Energy-483.8066 eV
-483.8066 eV = -439.6110 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)