Final Magnetic Moment30.986 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-2.084 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.882 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 ToLi8Mn13Cr3O32 + LiMnCrO4 + Li4CrFe3O8 |
Band Gap0.382 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) | <0 0 1> | <0 0 1> | 209.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 112.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 253.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 253.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 239.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 282.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 224.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 239.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 253.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 336.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 253.9 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 0> | 290.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 254.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 224.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 239.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 168.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 239.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 149.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 119.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 30.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 316.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 318.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 280.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 359.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 149.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 280.3 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 193.8 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 193.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 169.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.9 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 202.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 190.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 359.7 |
BN (mp-984) | <1 0 1> | <1 1 1> | 254.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 239.8 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-762466) | 0.3026 | 0.074 | 3 |
Li13Mn8O24 (mp-762408) | 0.2428 | 0.057 | 3 |
Li13Mn8O24 (mp-762416) | 0.2365 | 0.053 | 3 |
Li13Mn8O24 (mp-763602) | 0.2553 | 0.051 | 3 |
Li8Fe2O9 (mp-773577) | 0.2831 | 0.178 | 3 |
Li6Co5Ni3O16 (mp-764134) | 0.1596 | 0.071 | 4 |
Li3Mn3NiO8 (mp-764043) | 0.2145 | 0.820 | 4 |
Li3Mn3CrO8 (mp-764036) | 0.1559 | 0.266 | 4 |
Li6Co3Ni5O16 (mp-763964) | 0.1928 | 0.070 | 4 |
Li3VFe3O8 (mp-763971) | 0.2210 | 0.429 | 4 |
Ti10O11 (mp-684733) | 0.3930 | 0.146 | 2 |
Ti9S10 (mp-673637) | 0.4219 | 0.039 | 2 |
Fe10O11 (mp-764330) | 0.4221 | 0.057 | 2 |
Fe9O10 (mp-763441) | 0.4523 | 0.350 | 2 |
Fe10O11 (mp-714908) | 0.3853 | 0.046 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV Fe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv Fe_pv O |
Final Energy/Atom-6.5607 eV |
Corrected Energy-223.5837 eV
Uncorrected energy = -196.8217 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 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 3.0 atoms) = -6.7680 eV
Corrected energy = -223.5837 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)