Final Magnetic Moment8.000 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-2.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.016 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + Li4CrFe3O8 |
Band Gap1.989 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 [5] |
HallC 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 300.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 270.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 136.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 300.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 319.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 233.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 228.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 136.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 273.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 135.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 203.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 350.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 228.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 319.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 175.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 136.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 263.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 211.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 228.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 273.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 136.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 319.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 200.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 250.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 350.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 350.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 263.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 91.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 273.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 273.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 250.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 270.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 91.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 136.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 150.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 250.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 136.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 100.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 45.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 150.0 |
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 |
---|---|---|---|
Li7Ti5O12 (mp-779455) | 0.1494 | 0.014 | 3 |
LiCoO2 (mp-853240) | 0.1386 | 0.075 | 3 |
Li3Ni5O8 (mp-762213) | 0.1483 | 0.006 | 3 |
Li5Fe11O16 (mp-762692) | 0.1438 | 0.043 | 3 |
LiCoO2 (mp-1097885) | 0.1274 | 0.103 | 3 |
Li4Cr3FeO8 (mp-770328) | 0.0513 | 0.656 | 4 |
Li4Cr3FeO8 (mp-770257) | 0.0445 | 0.788 | 4 |
Li4Cr3FeO8 (mp-770085) | 0.0457 | 0.521 | 4 |
Li2CrFeO4 (mp-770058) | 0.0410 | 1.418 | 4 |
Li4Cr3CoO8 (mp-771058) | 0.0435 | 0.048 | 4 |
LiTe3 (mp-27466) | 0.2781 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2194 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2329 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2130 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.2694 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5416 | 0.139 | 5 |
Hg (mp-982872) | 0.4004 | 0.020 | 1 |
Sb (mp-632286) | 0.4208 | 0.059 | 1 |
Te (mp-570459) | 0.4650 | 0.044 | 1 |
Te (mp-10654) | 0.4284 | 0.047 | 1 |
Te (mp-105) | 0.3596 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv O |
Final Energy/Atom-6.5069 eV |
Corrected Energy-178.8319 eV
-178.8319 eV = -156.1664 eV (uncorrected energy) - 14.2380 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)