Final Magnetic Moment7.000 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-2.061 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.873 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. |
Density3.97 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 Gap0.169 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 MauguinImma [74] |
Hall-I 2b 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 121.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 247.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 212.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 321.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 212.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 304.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 296.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 197.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 285.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 107.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 49.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 304.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 49.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 202.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 304.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 178.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 141.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 158.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 296.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 310.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 98.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 186.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 186.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 61.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 98.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 345.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 247.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 345.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 253.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 248.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 148.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 247.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 202.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.4 |
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 |
---|---|---|---|
Mn2NiO4 (mp-36843) | 0.1060 | 0.012 | 3 |
MgMn2O4 (mvc-6916) | 0.1084 | 0.047 | 3 |
Al(CoO2)2 (mvc-16230) | 0.1088 | 0.173 | 3 |
Mn2NiO4 (mp-690523) | 0.1168 | 0.012 | 3 |
Fe2CoO4 (mp-690124) | 0.1086 | 0.200 | 3 |
LiCrCoO4 (mp-762011) | 0.0960 | 0.029 | 4 |
LiVFeO4 (mp-775175) | 0.1104 | 0.431 | 4 |
LiVCrO4 (mp-774098) | 0.1013 | 0.000 | 4 |
LiFeCoO4 (mp-761710) | 0.1025 | 0.014 | 4 |
Li2Fe3CoO8 (mp-775095) | 0.1062 | 0.037 | 4 |
Hf3N4 (mp-755988) | 0.2180 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.2197 | 0.035 | 2 |
In3S4 (mp-556597) | 0.1920 | 0.042 | 2 |
Sn3N4 (mp-16031) | 0.1978 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.2110 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3037 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3044 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2849 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2983 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3009 | 0.035 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7199 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7236 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7205 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7275 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.7287 | 0.031 | 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-6.6706 eV |
Corrected Energy-107.3949 eV
Uncorrected energy = -93.3889 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -107.3949 eV
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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)