Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.345 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + LiF + CoF2 |
Band Gap1.171 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 [2] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 168.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 112.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 144.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 56.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 303.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 168.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 364.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 205.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 273.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 282.1 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 252.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 252.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 252.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 241.3 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 196.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 241.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 183.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 249.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 159.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 202.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 252.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 342.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 337.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 196.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 305.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 364.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 193.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.6 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 343.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 305.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 319.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 171.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 294.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 -1> | 201.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.6 |
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 |
---|---|---|---|
Ti5Fe7O18 (mp-761431) | 0.3020 | 0.360 | 3 |
Ti2Fe4O9 (mp-761631) | 0.2930 | 0.050 | 3 |
Ti4(Fe2O5)3 (mp-765491) | 0.2794 | 0.365 | 3 |
Ti13(Fe5O14)3 (mp-761678) | 0.2917 | 0.370 | 3 |
LiNbO3 (mp-3731) | 0.3022 | 0.000 | 3 |
LiMnOF2 (mp-766798) | 0.2753 | 0.078 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.2411 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.2641 | 0.030 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.2810 | 0.008 | 4 |
Li3MnV4O12 (mp-771987) | 0.2697 | 0.285 | 4 |
Fe2O3 (mp-715276) | 0.4054 | 0.086 | 2 |
Cr3N2 (mp-1014444) | 0.3560 | 0.155 | 2 |
Fe2O3 (mp-542309) | 0.4600 | 0.131 | 2 |
Al2O3 (mp-1938) | 0.4360 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.4490 | 0.032 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.4788 | 0.075 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5008 | 0.083 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.5389 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5174 | 0.088 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5517 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O F |
Final Energy/Atom-4.8585 eV |
Corrected Energy-110.1652 eV
Uncorrected energy = -97.1692 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -110.1652 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)