Final Magnetic Moment0.000 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-3.905 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.577 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 MauguinP3 [147] |
Hall-P 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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> | 105.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 284.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 317.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 317.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 203.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 305.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 254.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 123.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 309.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 176.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 246.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 123.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 309.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 309.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 254.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 185.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 254.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 247.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 305.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 264.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 247.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 305.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 246.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 152.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 309.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 101.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 309.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 141.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 254.5 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 123.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 317.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 317.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 246.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 284.9 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 185.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 105.8 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Th F |
Final Energy/Atom-5.9453 eV |
Corrected Energy-112.5586 eV
Uncorrected energy = -107.0146 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -112.5586 eV
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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)