Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
InAs (mp-20305) | <1 1 1> | <0 0 1> | 265.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 129.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 189.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 189.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.6 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 134.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 189.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 223.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 298.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 340.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 265.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 340.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 189.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 113.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 151.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 37.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 37.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 302.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 129.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 189.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 113.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 167.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 250.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 149.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 223.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 302.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 129.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 298.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 151.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 129.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 223.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 223.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 129.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 340.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 113.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 265.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 265.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 151.5 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 258.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 265.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 151.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 134.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 189.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 265.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 250.9 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: B C Ce |
Final Energy/Atom-7.6561 eV |
Corrected Energy-91.8729 eV
-91.8729 eV = -91.8729 eV (uncorrected energy)
|
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)