Final Magnetic Moment30.000 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-1.989 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.899 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3(FeO6)2 + CrO2 + Fe2O3 + Li4CrFe3O8 |
Band Gap0.000 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> | <0 1 0> | 169.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 271.9 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 320.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 211.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 320.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 169.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 241.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 195.3 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 128.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 241.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 225.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 241.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 271.9 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 256.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 169.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 320.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.6 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 320.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 257.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 321.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 281.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 241.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 281.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 195.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 362.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 362.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 169.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 205.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 192.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 292.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 321.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 211.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.9 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1064 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2024 | 0.088 | 3 |
LiTi2O4 (mp-776170) | 0.1840 | 0.042 | 3 |
Mn2NiO4 (mp-690543) | 0.2074 | 0.041 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1113 | 0.433 | 4 |
Li4V3Fe5O16 (mp-772417) | 0.1069 | 0.077 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1016 | 0.048 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.0836 | 0.073 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.1063 | 0.027 | 4 |
Fe3O4 (mp-715491) | 0.3157 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3168 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2968 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.2918 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3330 | 0.785 | 2 |
Li4Ti3V2Cr3O16 (mp-780134) | 0.0931 | 0.030 | 5 |
Li4Cr3Fe2Co3O16 (mp-763763) | 0.0932 | 0.614 | 5 |
Li4V3Cr3(FeO8)2 (mp-773698) | 0.0952 | 0.591 | 5 |
Li4V3Cr3(SnO8)2 (mp-777670) | 0.0973 | 0.000 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.0828 | 0.852 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6946 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6829 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6879 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6921 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6923 | 0.466 | 6 |
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-6.5312 eV |
Corrected Energy-213.8133 eV
-213.8133 eV = -182.8727 eV (uncorrected energy) - 19.7040 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)