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-0.359 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.211 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 152.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 175.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 182.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 254.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 203.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 254.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 203.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 152.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 305.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 50.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 203.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 305.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 152.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 254.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 203.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 305.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 175.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 305.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 203.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 152.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 203.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 152.7 |
Si (mp-149) | <1 1 0> | <0 0 1> | 203.6 |
Si (mp-149) | <1 1 1> | <0 0 1> | 50.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 203.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 203.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 254.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 254.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 152.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 203.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 50.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 50.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 101.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 152.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 203.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 203.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 254.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 182.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 152.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 305.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 175.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
16 | 5 | 0 | -0 | 0 | 0 |
5 | 16 | 0 | 0 | 0 | 0 |
0 | 0 | 2 | 0 | 0 | 0 |
-0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
0 | 0 | 0 | 0 | -0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
71.4 | -24 | -7.2 | 12 | 1.4 | 0 |
-24 | 71.4 | -7.2 | -12 | -1.4 | 0 |
-7.2 | -7.2 | 481.1 | 0 | 0 | 0 |
12 | -12 | 0 | 2155.5 | 0 | -2.9 |
1.4 | -1.4 | 0 | 0 | 2155.5 | 24 |
0 | 0 | 0 | -2.9 | 24 | 190.7 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH3 GPa |
Elastic Anisotropy13.42 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.41 | 0.00 | 0.00 |
0.00 | 6.41 | 0.00 |
0.00 | 0.00 | 3.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.51 | 0.00 | 0.00 |
0.00 | 18.51 | 0.00 |
0.00 | 0.00 | 4.48 |
Polycrystalline dielectric constant
εpoly∞
5.59
|
Polycrystalline dielectric constant
εpoly
13.83
|
Refractive Index n2.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrFeCl6 (mp-28208) | 0.2503 | 0.134 | 3 |
HfFeCl6 (mp-28220) | 0.2769 | 0.134 | 3 |
BaUI6 (mp-574430) | 0.5517 | 0.000 | 3 |
RbGeIO6 (mp-549697) | 0.7211 | 0.000 | 4 |
YI3 (mp-571442) | 0.0866 | 0.000 | 2 |
TiCl3 (mp-567354) | 0.1510 | 0.028 | 2 |
InBr3 (mp-570219) | 0.1323 | 0.000 | 2 |
BiI3 (mp-569157) | 0.1322 | 0.001 | 2 |
BiI3 (mp-22849) | 0.0654 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb I |
Final Energy/Atom-2.5345 eV |
Corrected Energy-20.2756 eV
-20.2756 eV = -20.2756 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)