Final Magnetic Moment0.991 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-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + LiCrP2O7 + CrPO4 + Cr5O12 |
Band Gap0.231 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 199.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 234.3 |
C (mp-48) | <1 0 1> | <0 1 1> | 180.0 |
C (mp-48) | <1 1 0> | <0 1 0> | 230.5 |
C (mp-48) | <1 1 1> | <1 0 -1> | 297.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 199.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 222.7 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 106.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 307.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 203.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 222.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 307.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 222.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 222.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 66.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 332.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 199.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 199.2 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 234.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 -1> | 213.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 328.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 -1> | 213.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 307.4 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 328.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 153.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 66.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 332.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 332.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 199.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 199.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 332.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 265.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 263.2 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 270.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 180.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 234.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 180.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 263.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 203.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 328.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 93.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 46.9 |
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 |
---|---|---|---|
Ni6P7O24 (mp-504372) | 0.4576 | 0.009 | 3 |
Ni2P2O7 (mp-745012) | 0.4730 | 0.000 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.4272 | 0.000 | 3 |
Fe7(PO4)6 (mp-542523) | 0.4878 | 0.336 | 3 |
Cr7(PO4)6 (mp-505154) | 0.4745 | 0.002 | 3 |
V3ZnP3O13 (mvc-10544) | 0.2568 | 0.056 | 4 |
LiMn3P3O13 (mp-1013917) | 0.1935 | 0.017 | 4 |
LiFe3P3O13 (mp-1013899) | 0.2309 | 0.363 | 4 |
LiMo3P3O13 (mp-1013898) | 0.2000 | 0.131 | 4 |
LiV3P3O13 (mp-1013878) | 0.1921 | 0.094 | 4 |
LiFeP2HO8 (mp-762277) | 0.6513 | 0.268 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4230 | 0.209 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.5359 | 0.034 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.5066 | 0.000 | 5 |
LiTiPO4F (mp-25420) | 0.6156 | 0.071 | 5 |
LiVFeP2(O4F)2 (mp-777635) | 0.5557 | 0.028 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.5480 | 0.152 | 6 |
LiVCrP2(O4F)2 (mp-765305) | 0.5691 | 0.139 | 6 |
LiVCrP2(O4F)2 (mp-765118) | 0.5666 | 0.111 | 6 |
LiVCrP2(O4F)2 (mp-765173) | 0.5643 | 0.008 | 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-7.2132 eV |
Corrected Energy-318.8650 eV
-318.8650 eV = -288.5274 eV (uncorrected energy) - 18.2595 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)