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Cs4Cl3F

Alexandria ALEX

Alex-ID: agm006010876 · Space group: P2/c (#13)

Basic Information

Formula
Cs4Cl3F
Alex-ID
agm006010876
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
640.39
ų
Cell a
8.2970
Å
Cell b
8.4215
Å
Cell c
9.7208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Cl3F
Cs
8.00 · 50.0%
F
2.00 · 12.5%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-2.3887
eV/atom
Corrected total energy
-55.4349
eV
Raw total energy
-55.4349
eV

Electronic Structure

Indirect band gap
4.8048
eV
Direct band gap
4.8048
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6279
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

CsCl CsF

Computed at

2023-09-24 17:24:40.197518

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: agm006010876).

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 agm006010876
data_agm006010876
_cell_length_a     8.29702
_cell_length_b     8.42148
_cell_length_c     9.72077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.46734
_cell_volume       640.39126
_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 0.98518 0.24197 0.64123 1.00000
  Cs2 Cs 0.50745 0.21892 0.89043 1.00000
  Cs3 Cs 0.48518 0.24197 0.35877 1.00000
  Cs4 Cs 0.00745 0.21892 0.10957 1.00000
  Cs5 Cs 0.99255 0.78108 0.89043 1.00000
  Cs6 Cs 0.51482 0.75803 0.64123 1.00000
  Cs7 Cs 0.49255 0.78108 0.10957 1.00000
  Cs8 Cs 0.01482 0.75803 0.35877 1.00000
  F1 F 0.75000 0.00000 0.88787 1.00000
  F2 F 0.25000 0.00000 0.11213 1.00000
  Cl1 Cl 0.75000 0.00000 0.37392 1.00000
  Cl2 Cl 0.25000 0.00000 0.62608 1.00000
  Cl3 Cl 0.75000 0.50000 0.62691 1.00000
  Cl4 Cl 0.75000 0.50000 0.12194 1.00000
  Cl5 Cl 0.25000 0.50000 0.37309 1.00000
  Cl6 Cl 0.25000 0.50000 0.87806 1.00000
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