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Cs5Cl2OF

Alexandria ALEX

Alex-ID: agm005150139 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs5Cl2OF
Alex-ID
agm005150139
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
696.43
ų
Cell a
4.5815
Å
Cell b
10.2920
Å
Cell c
15.1497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cl2OF
Cs
10.00 · 55.6%
Cl
4.00 · 22.2%
O
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-2.0342
eV/atom
Corrected total energy
-62.9533
eV
Raw total energy
-61.5488
eV

Electronic Structure

Indirect band gap
1.3896
eV
Direct band gap
1.5000
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.2307
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Cs6Cl4O Cs2O CsF

Computed at

2023-01-17 19:09:19.439779

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: agm005150139).

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 agm005150139
data_agm005150139
_cell_length_a     4.58147
_cell_length_b     10.29200
_cell_length_c     15.14970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.86028
_cell_volume       696.42742
_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 0.36277 0.72555 0.99401 1.00000
  Cs2 Cs 0.70419 0.40838 0.90285 1.00000
  Cs3 Cs 0.50348 0.00696 0.78395 1.00000
  Cs4 Cs 0.26623 0.53245 0.65376 1.00000
  Cs5 Cs 0.91967 0.83934 0.55517 1.00000
  Cs6 Cs 0.63723 0.27445 0.49401 1.00000
  Cs7 Cs 0.29581 0.59162 0.40285 1.00000
  Cs8 Cs 0.49652 0.99304 0.28395 1.00000
  Cs9 Cs 0.73377 0.46755 0.15376 1.00000
  Cs10 Cs 0.08033 0.16066 0.05517 1.00000
  Cl1 Cl 0.87082 0.74163 0.79886 1.00000
  Cl2 Cl 0.09207 0.18414 0.66212 1.00000
  Cl3 Cl 0.12918 0.25837 0.29886 1.00000
  Cl4 Cl 0.90793 0.81586 0.16212 1.00000
  O1 O 0.77501 0.55001 0.52443 1.00000
  O2 O 0.22499 0.44999 0.02443 1.00000
  F1 F 0.56042 0.12085 0.94882 1.00000
  F2 F 0.43958 0.87915 0.44882 1.00000
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