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Cs2SnF6

Elasticity Data ELA

MP-ID: mp-7297 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2SnF6
MP-ID
mp-7297
Elements
3
Sites
9
Density
4.8060
g/cm³
Volume
172.24
ų
Cell a
6.3044
Å
Cell b
6.3044
Å
Cell c
5.0040
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.23 5.4598 1.3 (1,0,-1,0)
17.72 5.0040 1.9 (0,0,0,1)
24.13 3.6890 100.0 (1,0,-1,1)
28.31 3.1522 62.4 (2,-1,-1,0)
32.81 2.7299 1.1 (2,-2,0,0)
35.89 2.5020 3.4 (0,0,0,2)
37.53 2.3965 59.1 (2,0,-2,1)
39.62 2.2745 25.6 (1,0,-1,2)
47.67 1.9078 13.9 (3,-1,-2,1)
47.67 1.9078 13.9 (2,-3,1,1)
49.41 1.8445 6.4 (2,0,-2,2)
49.41 1.8445 12.8 (2,-2,0,2)
50.12 1.8199 8.5 (3,0,-3,0)
50.12 1.8199 4.3 (0,3,-3,0)
55.06 1.6680 2.2 (0,0,0,3)
57.80 1.5952 1.5 (1,0,-1,3)
57.93 1.5920 21.6 (3,-1,-2,2)
58.57 1.5761 15.2 (4,-2,-2,0)
63.05 1.4743 4.7 (2,-1,-1,3)
63.05 1.4743 9.4 (1,1,-2,3)
64.27 1.4494 11.8 (4,-1,-3,1)
64.27 1.4494 2.4 (1,-4,3,1)
65.59 1.4233 1.2 (2,0,-2,3)
65.59 1.4233 2.4 (2,-2,0,3)
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Energy Properties

Formation Energy/atom
-3.04101
eV/atom
Energy/atom
-4.96467
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.3901
eV/atom
Volume/atom
19.14
ų
c/a Ratio
0.7937

Electronic Properties

Metallic
Non-metal
Band Gap
5.337
eV
Direct Gap
No
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
18.663
GPa
GVRH
8.750
GPa
Young's Modulus E
22.702
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.133
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.690
Lame λ
12.830
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6900
Homogeneous Poisson ν
0.2970
Debye Temperature
270.5
K
Sound Velocity
1,506.6
m/s
Homogeneity
0.2970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7297
Reference Citation

The crystal structure and related material properties of Cs2SnF6 were obtained from the Materials Project database (MP-ID: mp-7297, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cs2SnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30441264
_cell_length_b   6.30441188
_cell_length_c   5.00400148
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2SnF6
_chemical_formula_sum   'Cs2 Sn1 F6'
_cell_volume   172.24129269
_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  0.66666700  0.33333300  0.69693414  1.0
  Cs  Cs1  1  0.33333300  0.66666700  0.30306586  1.0
  Sn  Sn2  1  0.00000000  0.00000000  -0.00000000  1.0
  F  F3  1  0.84832566  0.15167434  0.21902920  1.0
  F  F4  1  0.84832566  0.69665032  0.21902920  1.0
  F  F5  1  0.30334968  0.15167434  0.21902920  1.0
  F  F6  1  0.15167434  0.84832566  0.78097080  1.0
  F  F7  1  0.15167434  0.30334968  0.78097080  1.0
  F  F8  1  0.69665032  0.84832566  0.78097080  1.0
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