Final Magnetic Moment0.943 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-1.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.161 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. |
Density6.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoBi6(SO8)2 + CoSO4 + CoO |
Band Gap0.097 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 198.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 287.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 119.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 357.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 191.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 87.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 287.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 198.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 357.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 317.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 119.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 238.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 191.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 317.5 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 95.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 145.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 95.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 87.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 198.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 123.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 198.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 198.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 287.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 233.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 277.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 145.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 357.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 174.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 119.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 357.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 317.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 119.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 277.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 119.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 198.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 191.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 317.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 174.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 87.3 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Bi S O |
Final Energy/Atom-5.8719 eV |
Corrected Energy-288.1770 eV
-288.1770 eV = -258.3630 eV (uncorrected energy) - 22.3180 eV (MP Anion Correction) - 7.4960 eV (MP Advanced 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)