Cs2SnBr6
弹性数据 ELAMP-ID: mp-641923 · Space group: Fm-3m (#225)
Basic Information
Formula
Cs2SnBr6
MP-ID
mp-641923
Elements
3
Sites
9
Density
4.3276
g/cm³
Volume
331.51
ų
Cell a
7.7685
Å
Cell b
7.7685
Å
Cell c
7.7685
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.96 | 6.3429 | 24.0 | (0,1,0) |
| 13.96 | 6.3429 | 8.0 | (1,0,0) |
| 22.90 | 3.8842 | 30.9 | (2,1,1) |
| 26.92 | 3.3125 | 10.5 | (2,1,0) |
| 28.14 | 3.1715 | 25.8 | (0,0,2) |
| 28.14 | 3.1715 | 77.5 | (2,2,2) |
| 32.60 | 2.7466 | 100.0 | (2,2,0) |
| 35.62 | 2.5204 | 1.3 | (1,3,1) |
| 40.21 | 2.2426 | 13.7 | (3,1,0) |
| 42.77 | 2.1143 | 9.9 | (3,2,0) |
| 46.78 | 1.9421 | 70.7 | (4,2,2) |
| 49.06 | 1.8570 | 7.4 | (4,1,2) |
| 52.69 | 1.7371 | 1.9 | (3,1,4) |
| 52.69 | 1.7371 | 5.6 | (3,2,-1) |
| 54.79 | 1.6754 | 1.3 | (1,4,0) |
| 55.48 | 1.6562 | 7.0 | (2,0,4) |
| 55.48 | 1.6562 | 35.1 | (4,4,2) |
| 58.18 | 1.5857 | 6.0 | (0,0,4) |
| 58.18 | 1.5857 | 18.1 | (4,4,4) |
| 60.15 | 1.5384 | 4.9 | (3,0,-2) |
| 63.35 | 1.4681 | 5.2 | (2,1,5) |
| 63.35 | 1.4681 | 3.1 | (5,2,1) |
| 65.23 | 1.4303 | 2.0 | (3,2,-2) |
| 68.30 | 1.3733 | 7.4 | (4,0,4) |
Energy Properties
Formation Energy/atom
-1.60966
eV/atom
Energy/atom
-3.34824
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.6131
eV/atom
Volume/atom
36.83
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.447
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
7.650
GPa
GVRH
4.313
GPa
Young's Modulus E
10.892
GPa
Poisson Ratio ν
0.263
Pugh Ratio K/G
1.774
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.243
Lame λ
4.775
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2430
Homogeneous Poisson ν
0.2630
Debye Temperature
192.4
K
Sound Velocity
1,110.0
m/s
Homogeneity
0.2630
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641923
Reference Citation
The crystal structure and related material properties of Cs2SnBr6 were obtained from the Materials Project database (MP-ID: mp-641923, 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_Cs2SnBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76847479
_cell_length_b 7.76847517
_cell_length_c 7.76847615
_cell_angle_alpha 60.00000017
_cell_angle_beta 59.99999860
_cell_angle_gamma 60.00000066
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2SnBr6
_chemical_formula_sum 'Cs2 Sn1 Br6'
_cell_volume 331.50675332
_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 0.25000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1.0
Sn Sn2 1 0.00000000 0.00000000 -0.00000000 1.0
Br Br3 1 0.76064939 0.23935161 0.23935161 1.0
Br Br4 1 0.23935161 0.76064939 0.76064939 1.0
Br Br5 1 0.23935161 0.23935161 0.76064939 1.0
Br Br6 1 0.76064939 0.23935161 0.76064939 1.0
Br Br7 1 0.76064939 0.76064939 0.23935161 1.0
Br Br8 1 0.23935161 0.76064939 0.23935161 1.0
