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Cs2AsClF6

Alexandria ALEX

Alex-ID: agm004957258 · Space group: R-3m (#166)

Basic Information

Formula
Cs2AsClF6
Alex-ID
agm004957258
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
481.57
ų
Cell a
5.4958
Å
Cell b
5.4958
Å
Cell c
18.6819
Å
α angle
81.54
°
β angle
81.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AsClF6
Cs
4.00 · 20.0%
As
2.00 · 10.0%
Cl
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-2.6652
eV/atom
Corrected total energy
-85.5838
eV
Raw total energy
-85.5837
eV

Electronic Structure

Indirect band gap
2.6066
eV
Direct band gap
2.7035
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2917
μB

Additional Information

Prototype ID

ABC2D6_635_spg166

Decomposition

CsAsF6 CsCl

Computed at

2023-01-11 01:05:28.152755

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: agm004957258).

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 agm004957258
data_agm004957258
_cell_length_a     5.49582
_cell_length_b     5.49582
_cell_length_c     18.68191
_cell_angle_alpha  81.54171
_cell_angle_beta   81.54171
_cell_angle_gamma  60.00000
_cell_volume       481.57151
_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 0.88363 0.88363 0.34912 1.00000
  Cs2 Cs 0.11637 0.11637 0.65088 1.00000
  Cs3 Cs 0.71677 0.71677 0.84970 1.00000
  Cs4 Cs 0.28323 0.28323 0.15030 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.58363 0.58363 0.24910 1.00000
  Cl2 Cl 0.41637 0.41637 0.75090 1.00000
  F1 F 0.82251 0.36670 0.44410 1.00000
  F2 F 0.36670 0.82251 0.44410 1.00000
  F3 F 0.36670 0.36670 0.44410 1.00000
  F4 F 0.17749 0.63330 0.55590 1.00000
  F5 F 0.63330 0.17749 0.55590 1.00000
  F6 F 0.63330 0.63330 0.55590 1.00000
  F7 F 0.71560 0.17028 0.94385 1.00000
  F8 F 0.17028 0.71560 0.94385 1.00000
  F9 F 0.17028 0.17028 0.94385 1.00000
  F10 F 0.28440 0.82972 0.05615 1.00000
  F11 F 0.82972 0.28440 0.05615 1.00000
  F12 F 0.82972 0.82972 0.05615 1.00000
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