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-1.622 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + LiO8 + Li2CoO3 + Fe2O3 |
Band Gap0.436 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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 1 0> | 272.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 159.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 163.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 238.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 327.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 159.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 54.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 318.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 163.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 327.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 163.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 272.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 188.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 188.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 111.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 327.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 318.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 327.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 282.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 111.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 163.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 173.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 57.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 115.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 163.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 111.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 282.3 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 272.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 159.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 218.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 79.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 282.3 |
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 |
---|---|---|---|
LiMn2O4 (mp-771583) | 0.2128 | 0.028 | 3 |
Li(FeO2)2 (mp-771571) | 0.0910 | 0.074 | 3 |
LiCr2O4 (mp-771523) | 0.2052 | 0.038 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2241 | 0.222 | 3 |
Li(NiO2)2 (mp-771429) | 0.1908 | 0.063 | 3 |
Li2V3FeO8 (mp-775524) | 0.1244 | 0.035 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1178 | 0.054 | 4 |
Li2Cr3FeO8 (mp-775335) | 0.1135 | 0.601 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1356 | 0.058 | 4 |
Li2FeNi3O8 (mp-772596) | 0.1176 | 0.058 | 4 |
Fe3O4 (mp-715491) | 0.3583 | 0.015 | 2 |
Ge3N4 (mp-641541) | 0.3759 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3780 | 0.072 | 2 |
Cr3N4 (mp-1014358) | 0.3466 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3478 | 0.057 | 2 |
Li4Mn3Fe2Ni3O16 (mp-763223) | 0.0993 | 0.052 | 5 |
Li4Mn3Fe2Co3O16 (mp-775386) | 0.1152 | 0.071 | 5 |
Li4Mn3Cr3(FeO8)2 (mp-761449) | 0.0875 | 0.570 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1115 | 0.080 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1198 | 0.597 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6991 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7036 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7094 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7069 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7071 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Co O |
Final Energy/Atom-5.8527 eV |
Corrected Energy-191.8221 eV
-191.8221 eV = -163.8755 eV (uncorrected energy) - 16.7100 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)