Final Magnetic Moment4.000 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-2.234 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.106 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoF2 + LiF + O2 |
Band Gap0.046 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 MauguinPc [7] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 227.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 45.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 253.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 159.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 136.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 231.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 364.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 262.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 341.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 253.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 295.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 87.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 68.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 273.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 341.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 273.2 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 262.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 262.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 231.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 318.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 231.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 114.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 204.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 341.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 364.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 318.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 318.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 231.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 262.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 250.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 318.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 273.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 113.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 250.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 262.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 308.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 295.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 341.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 87.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 262.2 |
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 |
---|---|---|---|
MnOF (mp-782725) | 0.2690 | 0.085 | 3 |
Ta2MnO6 (mp-767477) | 0.2267 | 0.023 | 3 |
Ta2MnO6 (mp-763858) | 0.2404 | 0.017 | 3 |
Ta2MnO6 (mp-705743) | 0.2596 | 0.010 | 3 |
YW3O8 (mvc-784) | 0.2544 | 0.073 | 3 |
LiFe3(OF3)2 (mp-780814) | 0.2405 | 0.060 | 4 |
LiV3(OF3)2 (mp-766859) | 0.2501 | 0.080 | 4 |
LiCo3(OF3)2 (mp-849697) | 0.2661 | 0.110 | 4 |
LiCo2OF5 (mp-780316) | 0.2544 | 0.080 | 4 |
LiFe(WO4)2 (mp-19682) | 0.2334 | 0.155 | 4 |
TiO2 (mp-775938) | 0.4398 | 0.039 | 2 |
BiO2 (mvc-5760) | 0.4811 | 0.079 | 2 |
VO2 (mp-715553) | 0.4743 | 0.072 | 2 |
TiO2 (mp-754769) | 0.4904 | 0.053 | 2 |
VO2 (mp-1021522) | 0.4831 | 0.033 | 2 |
SrLaMnRuO6 (mp-39239) | 0.7081 | 0.094 | 5 |
LaZnCrWO6 (mvc-9890) | 0.7418 | 0.166 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7127 | 0.094 | 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-4.8698 eV |
Corrected Energy-193.1150 eV
-193.1150 eV = -175.3138 eV (uncorrected energy) - 14.9920 eV (MP Advanced Correction) - 2.8092 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)