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CsClF5

Alexandria ALEX

Alex-ID: agm077617348 · Space group: C2/m (#12)

Basic Information

Formula
CsClF5
Alex-ID
agm077617348
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.67
ų
Cell a
6.2340
Å
Cell b
5.8633
Å
Cell c
9.4931
Å
α angle
78.85
°
β angle
109.16
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsClF5
Cs
2.00 · 14.3%
Cl
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7580
eV/atom
Corrected total energy
-43.0379
eV
Raw total energy
-43.0379
eV

Electronic Structure

Indirect band gap
2.6030
eV
Direct band gap
2.6319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_385_spg15

Decomposition

CsClF5

Computed at

2025-01-09 10:00:06

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: agm077617348).

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 agm077617348
data_agm077617348
_cell_length_a     6.23404
_cell_length_b     5.86334
_cell_length_c     9.49313
_cell_angle_alpha  78.84593
_cell_angle_beta   109.15662
_cell_angle_gamma  122.07348
_cell_volume       277.67108
_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 0.75803 0.74699 0.26824 1.00000
  Cs2 Cs 0.24197 0.25301 0.73176 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  F1 F 0.13454 0.27882 0.07294 1.00000
  F2 F 0.86546 0.72118 0.92706 1.00000
  F3 F 0.78045 0.21814 0.42118 1.00000
  F4 F 0.21955 0.78186 0.57882 1.00000
  F5 F 0.63967 0.78065 0.57954 1.00000
  F6 F 0.36033 0.21935 0.42046 1.00000
  F7 F 0.28048 0.72292 0.92558 1.00000
  F8 F 0.71952 0.27708 0.07442 1.00000
  F9 F 0.82083 0.31679 0.82611 1.00000
  F10 F 0.17917 0.68321 0.17389 1.00000
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