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 OrderingNM |
Formation Energy / Atom-2.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.138 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. |
Density3.16 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 Gap0.129 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 229.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 295.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 187.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 150.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 131.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 236.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 299.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 328.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 328.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 262.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 328.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 177.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 187.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 295.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 224.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 262.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 224.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 295.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 224.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 234.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 301.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 91.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 140.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 196.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 137.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 229.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 59.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 234.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 229.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 236.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 187.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 224.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 328.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 299.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 88.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 149.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 264.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 65.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 236.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 236.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 59.0 |
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 |
---|---|---|---|
LiCr2O5 (mp-770687) | 0.4866 | 0.095 | 3 |
Mn2PO5 (mp-770538) | 0.3181 | 0.011 | 3 |
LiMn2F5 (mp-777631) | 0.6186 | 1.646 | 3 |
LiFe2F5 (mp-776933) | 0.5648 | 0.224 | 3 |
Al2SiO5 (mp-4934) | 0.5205 | 0.007 | 3 |
LiFePO5 (mp-766741) | 0.3246 | 0.297 | 4 |
Li2V(PO4)2 (mp-540312) | 0.5391 | 0.056 | 4 |
LiMnPO5 (mp-761641) | 0.1915 | 0.146 | 4 |
MgMn2P2O9 (mvc-10148) | 0.5091 | 0.057 | 4 |
Li2V(PO4)2 (mp-32424) | 0.5022 | 0.076 | 4 |
ZnCoNiP2O9 (mvc-8275) | 0.4727 | 0.237 | 5 |
Li2VP2HO8 (mp-780754) | 0.5254 | 0.001 | 5 |
Li2FeP2HO8 (mp-767473) | 0.5180 | 0.000 | 5 |
VZnNiP2O9 (mvc-8267) | 0.5046 | 0.050 | 5 |
MgVNiP2O9 (mvc-8271) | 0.4912 | 0.127 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5365 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6347 | 0.114 | 6 |
LiVCrP2(HO5)2 (mp-765311) | 0.7317 | 0.013 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.7354 | 0.124 | 6 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.6988 | 0.000 | 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-6.8762 eV |
Corrected Energy-242.1351 eV
-242.1351 eV = -220.0373 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 8.0520 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)