Final Magnetic Moment21.022 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-1.949 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2CoO4 + Li(CoO2)2 + Li2CrO4 |
Band Gap0.044 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 [1] |
HallP 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 -1 0> | 95.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 248.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 310.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 165.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 332.1 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 285.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 351.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.9 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 190.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 263.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 124.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 310.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 220.0 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 298.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 298.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 220.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 165.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.3 |
Te2W (mp-22693) | <0 1 1> | <1 -1 1> | 298.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 275.0 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 190.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 204.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 124.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 29.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.8 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 198.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.8 |
BN (mp-984) | <1 0 0> | <1 0 1> | 310.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 204.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 234.1 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1572 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.1655 | 0.088 | 3 |
Zn(AgO2)2 (mvc-4850) | 0.1972 | 0.136 | 3 |
Mn2NiO4 (mp-690543) | 0.1902 | 0.041 | 3 |
Li4Ti3Cr5O16 (mp-771516) | 0.1243 | 0.045 | 4 |
Li2V3CrO8 (mp-777666) | 0.1253 | 0.026 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1266 | 0.073 | 4 |
Li4Cr5Fe3O16 (mp-773204) | 0.1118 | 0.929 | 4 |
Li4Mn3Co5O16 (mp-769892) | 0.1207 | 0.061 | 4 |
Fe3O4 (mp-715491) | 0.3319 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3347 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3143 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3063 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3309 | 0.785 | 2 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.1169 | 0.278 | 5 |
Li4Ti3Cr2Co3O16 (mp-770505) | 0.1141 | 0.116 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1213 | 0.597 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.1086 | 0.852 | 5 |
Li4V3Cr2Fe3O16 (mp-778220) | 0.1080 | 0.882 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7064 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6946 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7007 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7030 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7062 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Co O |
Final Energy/Atom-6.5732 eV |
Corrected Energy-210.9727 eV
-210.9727 eV = -184.0491 eV (uncorrected energy) - 15.6870 eV (MP Advanced Correction) - 11.2366 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)