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-1.217 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. |
Density3.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.479 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 121.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 121.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 121.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 242.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 171.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 121.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 121.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 171.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 171.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 121.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 171.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 121.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 121.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 171.2 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 171.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 171.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 121.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 171.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 121.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 242.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 121.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 171.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-6 | 4 | 4 | 0 | 0 | 0 |
4 | -6 | 4 | 0 | 0 | 0 |
4 | 4 | -6 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
62.1 | 161.5 | 161.5 | 0 | 0 | 0 |
161.5 | 62.1 | 161.5 | 0 | 0 | 0 |
161.5 | 161.5 | 62.1 | 0 | 0 | 0 |
0 | 0 | 0 | 194.8 | 0 | 0 |
0 | 0 | 0 | 0 | 194.8 | 0 |
0 | 0 | 0 | 0 | 0 | 194.8 |
Shear Modulus GV1 GPa |
Bulk Modulus KV1 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH1 GPa |
Elastic Anisotropy-4.80 |
Poisson's Ratio-0.76 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.26 | 0.00 | 0.00 |
0.00 | 3.26 | 0.00 |
0.00 | 0.00 | 3.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.00 | 0.00 | 0.00 |
0.00 | 11.00 | 0.00 |
0.00 | 0.00 | 11.00 |
Polycrystalline dielectric constant
εpoly∞
3.26
|
Polycrystalline dielectric constant
εpoly
11.00
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2SnCl6 (mp-23499) | 0.0026 | 0.007 | 3 |
Tl2SnCl6 (mp-27832) | 0.0105 | 0.000 | 3 |
Cs2SnI6 (mp-27636) | 0.0031 | 0.000 | 3 |
Ti(NCl3)2 (mp-1079299) | 0.0180 | 1.196 | 3 |
Pt(NCl3)2 (mp-1080472) | 0.0103 | 0.986 | 3 |
LiMgH6Ir (mp-866640) | 0.2312 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6086 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Sn_d Br |
Final Energy/Atom-2.9700 eV |
Corrected Energy-29.9342 eV
Uncorrected energy = -26.7302 eV
Composition-based energy adjustment (-0.534 eV/atom x 6.0 atoms) = -3.2040 eV
Corrected energy = -29.9342 eV
|
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)