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CsNaSn2F6

Alexandria ALEX

Alex-ID: agm016566426 · Space group: R3 (#146)

Basic Information

Formula
CsNaSn2F6
Alex-ID
agm016566426
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
225.69
ų
Cell a
7.3589
Å
Cell b
7.3589
Å
Cell c
7.3589
Å
α angle
51.54
°
β angle
51.54
°
γ angle
51.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaSn2F6
Cs
1.00 · 10.0%
Na
1.00 · 10.0%
Sn
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-2.7633
eV/atom
Corrected total energy
-46.3374
eV
Raw total energy
-46.3374
eV

Electronic Structure

Indirect band gap
3.8015
eV
Direct band gap
4.0508
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_289_spg1

Decomposition

NaSn2F5 Na4Sn3F10 CsSnF3

Computed at

2025-03-11 04:43:57

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016566426).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm016566426
data_agm016566426
_cell_length_a     7.35886
_cell_length_b     7.35886
_cell_length_c     7.35886
_cell_angle_alpha  51.54366
_cell_angle_beta   51.54366
_cell_angle_gamma  51.54366
_cell_volume       225.69037
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.55370 0.55370 0.55370 1.00000
  Na1 Na 0.98059 0.98059 0.98059 1.00000
  Sn1 Sn 0.76841 0.76841 0.76841 1.00000
  Sn2 Sn 0.31441 0.31441 0.31441 1.00000
  F1 F 0.06785 0.55236 0.12658 1.00000
  F2 F 0.90588 0.40912 0.79528 1.00000
  F3 F 0.79528 0.90588 0.40912 1.00000
  F4 F 0.40912 0.79528 0.90588 1.00000
  F5 F 0.55236 0.12658 0.06785 1.00000
  F6 F 0.12658 0.06785 0.55236 1.00000
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