Final Magnetic Moment9.010 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-2.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density4.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + LiF |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 357.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 217.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 165.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 113.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 174.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 139.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 305.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 113.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 340.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 174.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 244.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 265.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 250.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 200.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 174.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 287.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 278.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 340.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 183.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 165.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 217.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 156.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 322.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 244.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 174.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 174.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 305.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 313.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 95.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 165.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 305.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 270.2 |
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 |
---|---|---|---|
NaSbSe2 (mp-33333) | 0.1355 | 0.031 | 3 |
CuNi9O10 (mp-767305) | 0.1170 | 0.035 | 3 |
AgSbS2 (mp-34371) | 0.1203 | 0.061 | 3 |
NaBiSe2 (mp-35015) | 0.1310 | 0.046 | 3 |
InAgSe2 (mp-35071) | 0.1414 | 0.108 | 3 |
Li3CoOF3 (mp-764050) | 0.0821 | 0.057 | 4 |
Li5CoOF5 (mp-763944) | 0.0956 | 0.034 | 4 |
Li6CoOF6 (mp-763897) | 0.0686 | 0.029 | 4 |
Li4CoOF4 (mp-765685) | 0.0487 | 0.049 | 4 |
LiTe3 (mp-27466) | 0.2478 | 0.009 | 2 |
KN (mp-1064647) | 0.3166 | 1.464 | 2 |
KC (mp-1064814) | 0.3149 | 2.884 | 2 |
SrN (mp-1078609) | 0.2883 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2405 | 0.129 | 2 |
Hg (mp-982872) | 0.3474 | 0.020 | 1 |
Se (mp-7755) | 0.3694 | 0.181 | 1 |
Te (mp-10654) | 0.3504 | 0.047 | 1 |
Te (mp-105) | 0.2991 | 0.047 | 1 |
P (mp-53) | 0.3797 | 0.144 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-5.3210 eV |
Corrected Energy-83.3169 eV
Uncorrected energy = -74.4939 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -83.3169 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)