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CsAsClF3

Alexandria ALEX

Alex-ID: agm005028652 · Space group: Imma (#74)

Basic Information

Formula
CsAsClF3
Alex-ID
agm005028652
Elements
4
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
300.83
ų
Cell a
7.0039
Å
Cell b
8.7237
Å
Cell c
9.3339
Å
α angle
62.14
°
β angle
67.97
°
γ angle
36.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAsClF3
Cs
2.00 · 16.7%
As
2.00 · 16.7%
Cl
2.00 · 16.7%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-2.3670
eV/atom
Corrected total energy
-50.4464
eV
Raw total energy
-50.4464
eV

Electronic Structure

Indirect band gap
1.8892
eV
Direct band gap
1.8892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_524_spg74

Decomposition

CsAsClF3

Computed at

2022-07-25 15:42:27.655156

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: agm005028652).

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 agm005028652
data_agm005028652
_cell_length_a     7.00388
_cell_length_b     8.72366
_cell_length_c     9.33388
_cell_angle_alpha  62.14009
_cell_angle_beta   67.97475
_cell_angle_gamma  36.63095
_cell_volume       300.83145
_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 0.25000 0.36596 0.26808 1.00000
  Cs2 Cs 0.75000 0.63404 0.73192 1.00000
  As1 As 0.75000 0.09850 0.80299 1.00000
  As2 As 0.25000 0.90150 0.19701 1.00000
  Cl1 Cl 0.25000 0.58256 0.83488 1.00000
  Cl2 Cl 0.75000 0.41744 0.16512 1.00000
  F1 F 0.47240 0.10832 0.78305 1.00000
  F2 F 0.02760 0.10863 0.78305 1.00000
  F3 F 0.75000 0.20558 0.58884 1.00000
  F4 F 0.52760 0.89168 0.21695 1.00000
  F5 F 0.97240 0.89137 0.21695 1.00000
  F6 F 0.25000 0.79442 0.41116 1.00000
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