Final Magnetic Moment21.999 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-2.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.170 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrO2 + 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 MauguinF222 [22] |
HallF 2 2 |
Point Group222 |
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) | <1 0 1> | <0 1 0> | 193.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 290.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 97.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 161.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 153.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 255.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 161.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 153.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 109.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 97.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 97.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 306.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 290.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 290.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 204.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 204.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 204.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 153.3 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 255.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 290.9 |
C (mp-66) | <1 0 0> | <0 1 0> | 193.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 97.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 193.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 204.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 219.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 109.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 153.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 255.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 255.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 97.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 204.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 290.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 97.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 153.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 204.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 306.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 255.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 290.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 204.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 204.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 109.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 193.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 306.6 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 290.9 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 290.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cr3O6 (mp-762482) | 0.1915 | 0.085 | 3 |
Li3(FeO3)2 (mp-765423) | 0.4025 | 0.057 | 3 |
Li6Fe5O12 (mp-780188) | 0.4130 | 0.200 | 3 |
Li2(FeO2)3 (mp-763692) | 0.0981 | 0.061 | 3 |
Li2(NiO2)3 (mp-762902) | 0.4113 | 0.155 | 3 |
Li4Mn3(SnO5)2 (mp-763667) | 0.4303 | 0.433 | 4 |
Li4Mn3Cr3O12 (mp-780881) | 0.0861 | 0.088 | 4 |
Li2Ni2SnO6 (mp-762899) | 0.3966 | 0.159 | 4 |
Li3Mn5(CuO6)2 (mp-849464) | 0.3114 | 0.083 | 4 |
Li4Mn5(CuO6)2 (mp-849516) | 0.4374 | 0.195 | 4 |
Ni6O7 (mp-767815) | 0.6274 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.4641 | 0.041 | 2 |
Fe15O16 (mp-705551) | 0.6561 | 0.077 | 2 |
Ni5Cl6 (mp-1094110) | 0.3436 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.6335 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6871 | 0.882 | 5 |
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-6.5456 eV |
Corrected Energy-166.6682 eV
-166.6682 eV = -144.0028 eV (uncorrected energy) - 14.2380 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
|
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)