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 / Atom0.680 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.785 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. |
Density3.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsH + H2 |
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 MauguinR3c [167] |
Hall-R 3 2"c |
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] |
---|---|---|---|
C (mp-48) | <1 1 1> | <1 0 0> | 296.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 345.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 242.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 172.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 242.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 163.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 222.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 222.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 276.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 163.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 242.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 222.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 311.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 311.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 296.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 311.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 242.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 296.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 103.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 34.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 242.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 311.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 311.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 276.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 34.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 311.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 138.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 138.3 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 163.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 245.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 242.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 103.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 296.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 172.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 222.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 172.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 222.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 138.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 276.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 163.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 103.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 311.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 311.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 296.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 242.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 242.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 276.6 |
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material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv H |
Final Energy/Atom-1.9737 eV |
Corrected Energy-15.7896 eV
-15.7896 eV = -15.7896 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)