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CsF

Alexandria ALEX

Alex-ID: agm077205375 · Space group: R-3m (#166)

Basic Information

Formula
CsF
Alex-ID
agm077205375
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.05
ų
Cell a
4.2374
Å
Cell b
4.2374
Å
Cell c
21.8111
Å
α angle
84.45
°
β angle
95.55
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsF
Cs
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-2.8642
eV/atom
Corrected total energy
-48.0320
eV
Raw total energy
-48.0320
eV

Electronic Structure

Indirect band gap
5.2474
eV
Direct band gap
5.2936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2651
μB

Additional Information

Prototype ID

AB_544_spg187

Decomposition

CsF

Computed at

2025-01-19 16:54:15

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: agm077205375).

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 agm077205375
data_agm077205375
_cell_length_a     4.23736
_cell_length_b     4.23736
_cell_length_c     21.81107
_cell_angle_alpha  84.44563
_cell_angle_beta   95.55437
_cell_angle_gamma  119.99379
_cell_volume       337.05156
_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 0.27344 0.66076 0.91734 1.00000
  Cs2 Cs 0.16176 0.77103 0.58403 1.00000
  Cs3 Cs 0.04876 0.88502 0.24908 1.00000
  Cs4 Cs 0.77103 0.16176 0.41597 1.00000
  Cs5 Cs 0.66076 0.27344 0.08266 1.00000
  Cs6 Cs 0.88502 0.04876 0.75092 1.00000
  F1 F 0.35442 0.58032 0.16481 1.00000
  F2 F 0.58032 0.35442 0.83519 1.00000
  F3 F 0.46600 0.46600 0.50000 1.00000
  F4 F 0.52340 0.40973 0.66765 1.00000
  F5 F 0.40973 0.52340 0.33235 1.00000
  F6 F 0.96693 0.96693 0.00000 1.00000
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