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-1.846 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2SnCl6 |
Band Gap2.618 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.000 | 181.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.000 | 104.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.000 | 148.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 209.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 181.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 104.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 181.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.002 | 148.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.004 | 181.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.006 | 209.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.007 | 209.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.010 | 181.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.011 | 148.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.017 | 209.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.017 | 104.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.018 | 148.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.018 | 181.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.031 | 148.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.031 | 181.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.043 | 181.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.076 | 209.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.100 | 209.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.102 | 148.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 9 | 9 | 0 | 0 | 0 |
9 | 18 | 9 | 0 | 0 | 0 |
9 | 9 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
77.3 | -24.6 | -24.6 | 0 | 0 | 0 |
-24.6 | 77.3 | -24.6 | 0 | 0 | 0 |
-24.6 | -24.6 | 77.3 | 0 | 0 | 0 |
0 | 0 | 0 | 143.9 | 0 | 0 |
0 | 0 | 0 | 0 | 143.9 | 0 |
0 | 0 | 0 | 0 | 0 | 143.9 |
Shear Modulus GV6 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR12 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.76 | 0.00 | 0.00 |
0.00 | 2.76 | -0.00 |
0.00 | -0.00 | 2.76 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.44 | 0.00 | 0.00 |
0.00 | 16.44 | -0.00 |
0.00 | -0.00 | 16.44 |
Polycrystalline dielectric constant
εpoly∞
2.76
|
Polycrystalline dielectric constant
εpoly
16.44
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl2SnCl6 (mp-27832) | 0.0088 | 0.000 | 3 |
Cs2SnI6 (mp-27636) | 0.0050 | 0.000 | 3 |
Rb2SnBr6 (mp-569028) | 0.0026 | 0.000 | 3 |
Ti(NCl3)2 (mp-1079299) | 0.0199 | 1.196 | 3 |
Pt(NCl3)2 (mp-1080472) | 0.0086 | 0.986 | 3 |
LiMgH6Ir (mp-866640) | 0.2322 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.6095 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sn_d Cl |
Final Energy/Atom-3.3723 eV |
Corrected Energy-34.0345 eV
Uncorrected energy = -30.3505 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -34.0345 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)