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HEAS Data Platform · Materials Science Database

Cs2AsCl5F

Alexandria ALEX

Alex-ID: agm005167902 · Space group: I4mm (#107)

Basic Information

Formula
Cs2AsCl5F
Alex-ID
agm005167902
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
286.51
ų
Cell a
7.4270
Å
Cell b
7.4270
Å
Cell c
7.4270
Å
α angle
88.78
°
β angle
120.71
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AsCl5F
Cs
2.00 · 22.2%
As
1.00 · 11.1%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.8341
eV/atom
Corrected total energy
-30.5588
eV
Raw total energy
-30.5588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.8795
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

CsAsF6 CsCl3 Cs3As2Cl9 CsCl

Computed at

2023-01-20 22:30:30.750647

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: agm005167902).

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 agm005167902
data_agm005167902
_cell_length_a     7.42696
_cell_length_b     7.42696
_cell_length_c     7.42696
_cell_angle_alpha  88.77852
_cell_angle_beta   120.70771
_cell_angle_gamma  120.70771
_cell_volume       286.51001
_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 0.50000 0.24455 0.74455 1.00000
  Cs2 Cs 0.50000 0.74455 0.24455 1.00000
  As1 As 0.00000 0.99467 0.99467 1.00000
  Cl1 Cl 0.46362 0.22362 0.22362 1.00000
  Cl2 Cl 0.53638 0.75999 0.75999 1.00000
  Cl3 Cl 0.00000 0.75999 0.22362 1.00000
  Cl4 Cl 0.00000 0.22362 0.75999 1.00000
  Cl5 Cl 0.00000 0.22961 0.22961 1.00000
  F1 F 1.00000 0.81945 0.81945 1.00000
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