Cs2ClF
Alexandria ALEXAlex-ID: agm071362613 · Space group: P4_332 (#212)
Basic Information
Formula
Cs2ClF
Alex-ID
agm071362613
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,213.46
ų
Cell a
13.0324
Å
Cell b
13.0324
Å
Cell c
13.0324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2ClF
Cs
24.00 · 50.0%
Cl
12.00 · 25.0%
F
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0953
eV/atom
Formation energy
-2.4731
eV/atom
Corrected total energy
-171.3550
eV
Raw total energy
-171.3550
eV
Electronic Structure
Indirect band gap
4.0736
eV
Direct band gap
4.0736
eV
DOS at Fermi level
0.0000
Total magnetisation
1.3442
μB
Additional Information
Prototype ID
ABC2_11069_spg212
Decomposition
CsCl CsF
Computed at
2024-09-12 09:13:39.472603
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: agm071362613).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071362613
data_agm071362613
_cell_length_a 13.03239
_cell_length_b 13.03239
_cell_length_c 13.03239
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2213.46234
_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 0.86285 0.66791 0.10691 1.00000
Cs2 Cs 0.63715 0.33209 0.60691 1.00000
Cs3 Cs 0.13715 0.16791 0.39309 1.00000
Cs4 Cs 0.36285 0.83209 0.89309 1.00000
Cs5 Cs 0.10691 0.86285 0.66791 1.00000
Cs6 Cs 0.60691 0.63715 0.33209 1.00000
Cs7 Cs 0.39309 0.13715 0.16791 1.00000
Cs8 Cs 0.89309 0.36285 0.83209 1.00000
Cs9 Cs 0.66791 0.10691 0.86285 1.00000
Cs10 Cs 0.33209 0.60691 0.63715 1.00000
Cs11 Cs 0.16791 0.39309 0.13715 1.00000
Cs12 Cs 0.83209 0.89309 0.36285 1.00000
Cs13 Cs 0.91791 0.61285 0.64309 1.00000
Cs14 Cs 0.58209 0.38715 0.14309 1.00000
Cs15 Cs 0.41791 0.88715 0.35691 1.00000
Cs16 Cs 0.08209 0.11285 0.85691 1.00000
Cs17 Cs 0.11285 0.85691 0.08209 1.00000
Cs18 Cs 0.88715 0.35691 0.41791 1.00000
Cs19 Cs 0.38715 0.14309 0.58209 1.00000
Cs20 Cs 0.61285 0.64309 0.91791 1.00000
Cs21 Cs 0.35691 0.41791 0.88715 1.00000
Cs22 Cs 0.85691 0.08209 0.11285 1.00000
Cs23 Cs 0.64309 0.91791 0.61285 1.00000
Cs24 Cs 0.14309 0.58209 0.38715 1.00000
Cl1 Cl 0.46412 0.46412 0.46412 1.00000
Cl2 Cl 0.03588 0.53588 0.96412 1.00000
Cl3 Cl 0.53588 0.96412 0.03588 1.00000
Cl4 Cl 0.96412 0.03588 0.53588 1.00000
Cl5 Cl 0.71412 0.21412 0.28588 1.00000
Cl6 Cl 0.78588 0.78588 0.78588 1.00000
Cl7 Cl 0.21412 0.28588 0.71412 1.00000
Cl8 Cl 0.28588 0.71412 0.21412 1.00000
Cl9 Cl 0.12500 0.12500 0.12500 1.00000
Cl10 Cl 0.37500 0.87500 0.62500 1.00000
Cl11 Cl 0.87500 0.62500 0.37500 1.00000
Cl12 Cl 0.62500 0.37500 0.87500 1.00000
F1 F 0.12500 0.66185 0.58815 1.00000
F2 F 0.37500 0.33815 0.08815 1.00000
F3 F 0.87500 0.16185 0.91185 1.00000
F4 F 0.62500 0.83815 0.41185 1.00000
F5 F 0.58815 0.12500 0.66185 1.00000
F6 F 0.08815 0.37500 0.33815 1.00000
F7 F 0.91185 0.87500 0.16185 1.00000
F8 F 0.41185 0.62500 0.83815 1.00000
F9 F 0.66185 0.58815 0.12500 1.00000
F10 F 0.33815 0.08815 0.37500 1.00000
F11 F 0.16185 0.91185 0.87500 1.00000
F12 F 0.83815 0.41185 0.62500 1.00000
