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CdSnF6

Elasticity Data ELA

MP-ID: mp-13907 · Space group: R-3 (#148)

Basic Information

Formula
CdSnF6
MP-ID
mp-13907
Elements
3
Sites
8
Density
4.8409
g/cm³
Volume
118.38
ų
Cell a
5.8059
Å
Cell b
5.8059
Å
Cell c
5.8059
Å
α Angle
53.82
°
β Angle
53.82
°
γ Angle
53.82
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
22.92 3.8801 100.0 (1,0,1)
22.92 3.8801 50.0 (1,1,0)
31.09 2.8767 40.5 (2,1,1)
31.09 2.8767 20.2 (1,2,1)
34.12 2.6275 9.6 (1,-1,0)
34.12 2.6275 19.2 (1,0,-1)
36.30 2.4750 3.7 (2,2,2)
38.80 2.3208 11.9 (2,1,0)
41.51 2.1756 8.5 (2,0,0)
41.51 2.1756 16.9 (0,2,0)
46.83 1.9401 15.4 (2,0,2)
46.83 1.9401 7.7 (2,2,0)
50.67 1.8016 32.2 (3,2,1)
50.67 1.8016 16.1 (2,3,1)
53.30 1.7188 13.0 (3,3,2)
54.78 1.6757 16.8 (2,-1,1)
54.78 1.6757 8.4 (2,1,-1)
59.20 1.5607 16.9 (3,1,0)
59.20 1.5607 4.2 (1,3,0)
61.09 1.5170 11.7 (2,-1,-1)
61.09 1.5170 5.9 (1,1,-2)
64.82 1.4384 3.0 (4,2,2)
64.82 1.4384 5.9 (2,4,2)
66.20 1.4118 5.0 (4,3,3)
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Energy Properties

Formation Energy/atom
-2.71131
eV/atom
Energy/atom
-4.76844
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.5520
eV/atom
Volume/atom
14.80
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.857
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
12.236
GPa
GVRH
11.044
GPa
Young's Modulus E
25.469
GPa
Poisson Ratio ν
0.153
Pugh Ratio K/G
1.108
Vickers Hardness Est.
4.231
GPa
Ductility
Ductile
Anisotropy
12.172
Lame λ
4.873
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
12.1720
Homogeneous Poisson ν
0.1530
Debye Temperature
229.9
K
Sound Velocity
1,659.5
m/s
Homogeneity
0.1530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13907
Reference Citation

The crystal structure and related material properties of CdSnF6 were obtained from the Materials Project database (MP-ID: mp-13907, 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_CdSnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80586032
_cell_length_b   5.80585969
_cell_length_c   5.80586022
_cell_angle_alpha   53.81566130
_cell_angle_beta   53.81565973
_cell_angle_gamma   53.81566849
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSnF6
_chemical_formula_sum   'Cd1 Sn1 F6'
_cell_volume   118.38057395
_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
  Cd  Cd0  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn1  1  -0.00000000  0.00000000  0.00000000  1.0
  F  F2  1  0.23206133  0.91454072  0.62012287  1.0
  F  F3  1  0.91454072  0.62012287  0.23206133  1.0
  F  F4  1  0.37987713  0.76793867  0.08545928  1.0
  F  F5  1  0.08545928  0.37987713  0.76793867  1.0
  F  F6  1  0.76793867  0.08545928  0.37987713  1.0
  F  F7  1  0.62012287  0.23206133  0.91454072  1.0
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