CsSbF6
Elasticity Data ELAMP-ID: mp-9636 · Space group: R-3 (#148)
Basic Information
Formula
CsSbF6
MP-ID
mp-9636
Elements
3
Sites
8
Density
4.3059
g/cm³
Volume
142.17
ų
Cell a
5.2537
Å
Cell b
5.2537
Å
Cell c
5.2537
Å
α Angle
96.30
°
β Angle
96.30
°
γ Angle
96.30
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.11 | 5.1821 | 2.0 | (1,0,0) |
| 22.72 | 3.9135 | 100.0 | (1,0,-1) |
| 25.77 | 3.4573 | 73.6 | (1,1,0) |
| 33.44 | 2.6796 | 2.6 | (1,1,1) |
| 34.62 | 2.5911 | 8.4 | (0,0,2) |
| 34.62 | 2.5911 | 16.8 | (2,0,0) |
| 36.82 | 2.4410 | 2.2 | (1,0,-2) |
| 36.82 | 2.4410 | 4.4 | (2,0,-1) |
| 39.90 | 2.2595 | 5.6 | (1,1,-2) |
| 39.90 | 2.2595 | 11.1 | (2,-1,-1) |
| 41.81 | 2.1605 | 24.7 | (1,-1,2) |
| 41.81 | 2.1605 | 32.6 | (2,1,-1) |
| 46.40 | 1.9568 | 11.9 | (2,0,-2) |
| 47.17 | 1.9268 | 8.7 | (2,1,1) |
| 52.97 | 1.7287 | 7.2 | (2,0,2) |
| 52.97 | 1.7287 | 3.6 | (2,2,0) |
| 53.83 | 1.7029 | 5.1 | (1,0,-3) |
| 53.83 | 1.7029 | 10.2 | (3,0,-1) |
| 58.36 | 1.5813 | 7.2 | (1,0,3) |
| 58.36 | 1.5813 | 14.4 | (3,1,0) |
| 59.17 | 1.5615 | 5.9 | (2,-2,2) |
| 59.17 | 1.5615 | 2.9 | (2,2,-2) |
| 62.82 | 1.4792 | 15.8 | (3,-1,-2) |
| 64.22 | 1.4503 | 5.3 | (2,-1,-3) |
Energy Properties
Formation Energy/atom
-2.92184
eV/atom
Energy/atom
-4.98740
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.4822
eV/atom
Volume/atom
17.77
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
5.038
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
11.184
GPa
GVRH
4.926
GPa
Young's Modulus E
12.886
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.270
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.800
Lame λ
7.900
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8000
Homogeneous Poisson ν
0.3080
Debye Temperature
197.3
K
Sound Velocity
1,195.9
m/s
Homogeneity
0.3080
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9636
Reference Citation
The crystal structure and related material properties of CsSbF6 were obtained from the Materials Project database (MP-ID: mp-9636, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CsSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25369463
_cell_length_b 5.25369503
_cell_length_c 5.25369586
_cell_angle_alpha 96.30231795
_cell_angle_beta 96.30231922
_cell_angle_gamma 96.30232605
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSbF6
_chemical_formula_sum 'Cs1 Sb1 F6'
_cell_volume 142.16810085
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb1 1 -0.00000000 -0.00000000 -0.00000000 1.0
F F2 1 0.69557008 0.07818751 0.81084108 1.0
F F3 1 0.07818751 0.81084108 0.69557008 1.0
F F4 1 0.18915892 0.30442992 0.92181249 1.0
F F5 1 0.92181249 0.18915892 0.30442992 1.0
F F6 1 0.30442992 0.92181249 0.18915892 1.0
F F7 1 0.81084108 0.69557008 0.07818751 1.0
