material
Cs2GeF6
ID:
mp-8217
DOI:
10.17188/1307971
Final Magnetic Moment0.002 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-3.077 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.036 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 |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
Vibrational Properties
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 252.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 119.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.1 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 252.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 84.1 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 119.0 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 238.0 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 252.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 84.1 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 252.4 |
| TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 119.0 |
| C (mp-66) | <1 0 0> | <1 0 0> | 168.3 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 84.1 |
| YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 119.0 |
| YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 238.0 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 252.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.0 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 252.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 84.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 84.1 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 119.0 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 252.4 |
| InSb (mp-20012) | <1 1 0> | <1 1 0> | 119.0 |
| MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 119.0 |
| Cu (mp-30) | <1 0 0> | <1 0 0> | 168.3 |
| Ge (mp-32) | <1 0 0> | <1 0 0> | 168.3 |
| Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 252.4 |
| Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 252.4 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.02 | 0.00 | -0.00 |
| 0.00 | 2.02 | -0.00 |
| -0.00 | -0.00 | 2.02 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 5.73 | 0.00 | -0.00 |
| 0.00 | 5.73 | -0.00 |
| -0.00 | -0.00 | 5.73 |
Polycrystalline dielectric constant
εpoly∞
2.02
|
Polycrystalline dielectric constant
εpoly
5.73
|
Refractive Index n1.42 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| K2H6Pt (mp-643279) | 0.0131 | 0.000 | 3 |
| Cs2CoF6 (mp-610706) | 0.0019 | 0.000 | 3 |
| Tl2SiF6 (mp-5033) | 0.0160 | 0.000 | 3 |
| Cs2MnF6 (mp-614109) | 0.0212 | 0.000 | 3 |
| Rb2SiF6 (mp-10492) | 0.0063 | 0.000 | 3 |
| Cs4TlSbCl12 (mp-650007) | 0.5871 | 0.000 | 4 |
| Cs2TlSiH6 (mp-989560) | 0.6871 | 0.015 | 4 |
| Cs4BiSbCl12 (mp-23583) | 0.6230 | 0.000 | 4 |
| LiMgH6Ir (mp-866640) | 0.5964 | 0.000 | 4 |
| Rb19O3 (mp-779582) | 0.6789 | 0.043 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ge_d F |
Final Energy/Atom-4.7357 eV |
Corrected Energy-45.3933 eV
Uncorrected energy = -42.6213 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -45.3933 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 35547
Submitted by
User remarks:
- Dicesium hexafluorogermanate
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)