Final Magnetic Moment19.464 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-1.384 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(CoO2)2 + CoO2 + Fe2O3 + O2 |
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 MauguinP2/m [10] |
Hall-P 2y |
Point Group2/m |
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 0 1> | 287.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 135.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 168.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 254.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 287.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 304.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 321.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 190.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 219.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 152.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 177.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 287.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 118.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 219.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 219.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 354.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 295.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 266.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 118.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 118.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 118.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 118.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 253.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 287.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 152.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 287.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 118.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 371.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 152.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 101.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 270.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 354.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 317.6 |
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 |
---|---|---|---|
Mg2TiN2 (mvc-14558) | 0.5025 | 0.190 | 3 |
Li4Co15O28 (mp-997525) | 0.4850 | 0.066 | 3 |
Ag15Bi7I40 (mp-685512) | 0.5371 | 0.152 | 3 |
Ti2N2O (mp-776387) | 0.4850 | 0.074 | 3 |
Zr2N2O (mp-776201) | 0.4597 | 0.094 | 3 |
Li2Fe3Co5O16 (mp-763069) | 0.1983 | 0.118 | 4 |
LiCr(CoO3)2 (mp-779929) | 0.2813 | 0.058 | 4 |
LiMnCr2O6 (mp-850948) | 0.2930 | 0.090 | 4 |
LiCr2CoO6 (mp-763359) | 0.2773 | 0.093 | 4 |
LiCo2CuO6 (mp-767908) | 0.2821 | 0.062 | 4 |
Sc29S42 (mp-684978) | 0.6040 | 0.231 | 2 |
In6S7 (mp-555853) | 0.6740 | 0.008 | 2 |
Li4Ti2Mn3(Fe2O9)2 (mp-769444) | 0.6666 | 0.083 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6508 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6705 | 0.092 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6523 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6279 | 0.087 | 5 |
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-5.8393 eV |
Corrected Energy-222.2199 eV
-222.2199 eV = -186.8571 eV (uncorrected energy) - 21.3170 eV (MP Advanced Correction) - 14.0458 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)