Final Magnetic Moment2.499 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-0.916 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.254 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. |
Density4.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 138.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 303.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 276.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 241.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 168.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 271.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 108.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 202.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 241.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 325.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 127.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 138.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 301.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 162.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 168.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 212.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 162.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 236.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 212.7 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 301.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 212.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 170.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 325.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 269.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 168.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 236.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 60.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 168.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 255.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 269.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 170.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 269.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 241.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 297.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 212.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 168.7 |
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 |
---|---|---|---|
VCoO4 (mp-771484) | 0.3633 | 0.041 | 3 |
LiFeF4 (mp-775777) | 0.3116 | 0.060 | 3 |
LiVF4 (mp-782719) | 0.3778 | 0.059 | 3 |
LiMnF4 (mp-777321) | 0.4134 | 0.047 | 3 |
VCoO4 (mp-769665) | 0.2685 | 0.104 | 3 |
NaGeSbO5 (mp-8341) | 0.6123 | 0.033 | 4 |
V6Zn(FeO6)4 (mvc-12916) | 0.6513 | 0.117 | 4 |
LiVOF3 (mp-765521) | 0.6534 | 0.037 | 4 |
LiV(OF)2 (mp-765509) | 0.4839 | 0.075 | 4 |
V2Ge(O2F)2 (mp-565352) | 0.6341 | 0.000 | 4 |
FeO2 (mvc-11999) | 0.2094 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.4201 | 0.166 | 2 |
NiO2 (mvc-6939) | 0.3741 | 0.456 | 2 |
VO2 (mp-777469) | 0.4938 | 0.038 | 2 |
VO2 (mvc-6918) | 0.4876 | 0.095 | 2 |
LiCrPO4F (mp-770575) | 0.7171 | 0.054 | 5 |
K2LiTi2(AsO5)2 (mp-772826) | 0.7140 | 0.107 | 5 |
Li3Cr4P2O8F9 (mp-762697) | 0.7466 | 0.193 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.4911 eV |
Corrected Energy-79.0071 eV
-79.0071 eV = -65.8928 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 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)