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Cs3Cl2F

Alexandria ALEX

Alex-ID: agm071240197 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs3Cl2F
Alex-ID
agm071240197
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,630.76
ų
Cell a
15.3697
Å
Cell b
15.3697
Å
Cell c
15.3697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cl2F
Cs
12.00 · 50.0%
Cl
8.00 · 33.3%
F
4.00 · 16.7%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
-2.1931
eV/atom
Corrected total energy
-78.6251
eV
Raw total energy
-78.6251
eV

Electronic Structure

Indirect band gap
3.6674
eV
Direct band gap
3.6674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5957
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

CsCl CsF

Computed at

2024-08-16 07:00:02.679523

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: agm071240197).

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 agm071240197
data_agm071240197
_cell_length_a     15.36971
_cell_length_b     15.36971
_cell_length_c     15.36971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3630.75522
_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 0.12500 0.00314 0.24686 1.00000
  Cs2 Cs 0.37500 0.99686 0.74686 1.00000
  Cs3 Cs 0.87500 0.50314 0.25314 1.00000
  Cs4 Cs 0.62500 0.49686 0.75314 1.00000
  Cs5 Cs 0.24686 0.12500 0.00314 1.00000
  Cs6 Cs 0.74686 0.37500 0.99686 1.00000
  Cs7 Cs 0.25314 0.87500 0.50314 1.00000
  Cs8 Cs 0.75314 0.62500 0.49686 1.00000
  Cs9 Cs 0.00314 0.24686 0.12500 1.00000
  Cs10 Cs 0.99686 0.74686 0.37500 1.00000
  Cs11 Cs 0.50314 0.25314 0.87500 1.00000
  Cs12 Cs 0.49686 0.75314 0.62500 1.00000
  Cl1 Cl 0.20065 0.20065 0.20065 1.00000
  Cl2 Cl 0.29935 0.79935 0.70065 1.00000
  Cl3 Cl 0.79935 0.70065 0.29935 1.00000
  Cl4 Cl 0.70065 0.29935 0.79935 1.00000
  Cl5 Cl 0.45065 0.95065 0.54935 1.00000
  Cl6 Cl 0.04935 0.04935 0.04935 1.00000
  Cl7 Cl 0.95065 0.54935 0.45065 1.00000
  Cl8 Cl 0.54935 0.45065 0.95065 1.00000
  F1 F 0.62500 0.62500 0.62500 1.00000
  F2 F 0.87500 0.37500 0.12500 1.00000
  F3 F 0.37500 0.12500 0.87500 1.00000
  F4 F 0.12500 0.87500 0.37500 1.00000
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