Final Magnetic Moment0.003 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-1.027 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. |
Density10.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.522 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 |
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> | 96.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 93.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 162.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 186.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 251.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 347.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 279.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 66.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 310.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 221.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 273.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 325.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 236.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 295.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 347.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 271.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 236.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 317.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 29.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 236.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 118.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 155.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 354.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 303.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 140.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 170.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 229.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 88 | 120 | 4 | 0 | 0 |
88 | 185 | 120 | -4 | 0 | 0 |
120 | 120 | 423 | 0 | 0 | 0 |
4 | -4 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 4 |
0 | 0 | 0 | 0 | 4 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -2.8 | -1.4 | -1.4 | 0 | 0 |
-2.8 | 7.7 | -1.4 | 1.4 | 0 | 0 |
-1.4 | -1.4 | 3.2 | 0 | 0 | 0 |
-1.4 | 1.4 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | -2.8 |
0 | 0 | 0 | 0 | -2.8 | 20.9 |
Shear Modulus GV53 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH148 GPa |
Elastic Anisotropy1.54 |
Poisson's Ratio0.36 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Au O |
Final Energy/Atom-5.2764 eV |
Corrected Energy-24.3843 eV
-24.3843 eV = -21.1057 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 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)