Final Magnetic Moment6.941 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-1.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiCuO2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 197.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 175.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 140.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 87.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 173.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 228.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 106.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 173.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 140.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 173.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 158.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 223.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 136.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 173.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 149.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 257.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 74.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 320.0 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 158.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 223.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 136.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 210.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 140.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 175.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 316.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 158.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 223.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 136.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 233.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 140.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 140.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 198.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 248.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 124.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 173.8 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 193.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 203.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 116.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrNdO2 (mp-867722) | 0.0446 | 0.083 | 3 |
LiFeO2 (mp-851027) | 0.0458 | 0.001 | 3 |
NaYbS2 (mp-4494) | 0.0407 | 0.248 | 3 |
NaSmS2 (mp-999455) | 0.0469 | 0.000 | 3 |
NaEuS2 (mp-1007910) | 0.0508 | 0.000 | 3 |
Li4Co3CuO8 (mp-768017) | 0.0845 | 0.045 | 4 |
Li2FeCuO4 (mp-773313) | 0.0590 | 0.043 | 4 |
Li2TiCrO4 (mp-769990) | 0.0793 | 0.082 | 4 |
Li2CrCoO4 (mp-765784) | 0.0649 | 0.066 | 4 |
Li2VO2F (mp-763051) | 0.0849 | 0.005 | 4 |
VO (mp-714885) | 0.1911 | 0.018 | 2 |
PbS (mp-1057015) | 0.1957 | 0.001 | 2 |
KN (mp-1064647) | 0.1912 | 1.464 | 2 |
KC (mp-1064814) | 0.1896 | 2.884 | 2 |
CsI (mp-1078801) | 0.1969 | 0.003 | 2 |
Hg (mp-982872) | 0.1947 | 0.020 | 1 |
Se (mp-7755) | 0.2273 | 0.181 | 1 |
Te (mp-10654) | 0.2282 | 0.047 | 1 |
Te (mp-105) | 0.2473 | 0.047 | 1 |
P (mp-53) | 0.2522 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Cu_pv O |
Final Energy/Atom-5.5520 eV |
Corrected Energy-49.4204 eV
Uncorrected energy = -44.4164 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-2.256 eV/atom x 1.0 atoms) = -2.2560 eV
Corrected energy = -49.4204 eV
|
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)