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CsF4

Alexandria ALEX

Alex-ID: agm079074855 · Space group: P4/mbm (#127)

Basic Information

Formula
CsF4
Alex-ID
agm079074855
Elements
2
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
429.95
ų
Cell a
4.3157
Å
Cell b
9.9669
Å
Cell c
9.9955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsF4
Cs
4.00 · 20.0%
F
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-1.5443
eV/atom
Corrected total energy
-57.0400
eV
Raw total energy
-57.0400
eV

Electronic Structure

Indirect band gap
1.1463
eV
Direct band gap
1.1671
eV
DOS at Fermi level
-0.0484
Total magnetisation
0.4074
μB

Additional Information

Prototype ID

AB4_135_spg127

Decomposition

CsF3 CsF5

Computed at

2025-01-09 09:09:35

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: agm079074855).

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 agm079074855
data_agm079074855
_cell_length_a     4.31572
_cell_length_b     9.96694
_cell_length_c     9.99546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.95039
_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 0.50000 0.21296 0.46325 1.00000
  Cs2 Cs 0.50000 0.78809 0.03701 1.00000
  Cs3 Cs 0.50000 0.71296 0.53675 1.00000
  Cs4 Cs 0.50000 0.28809 0.96299 1.00000
  F1 F 0.00000 0.99715 0.49827 1.00000
  F2 F 0.00000 0.00401 0.00183 1.00000
  F3 F 0.00000 0.74850 0.75169 1.00000
  F4 F 0.00000 0.25263 0.74816 1.00000
  F5 F 0.00000 0.49715 0.50173 1.00000
  F6 F 0.00000 0.50401 0.99817 1.00000
  F7 F 0.00000 0.24850 0.24831 1.00000
  F8 F 0.00000 0.75263 0.25184 1.00000
  F9 F 0.66675 0.00030 0.74970 1.00000
  F10 F 0.33325 0.00030 0.74970 1.00000
  F11 F 0.33325 0.50030 0.25030 1.00000
  F12 F 0.66675 0.50030 0.25030 1.00000
  F13 F 0.00000 0.12325 0.12811 1.00000
  F14 F 0.00000 0.87789 0.37198 1.00000
  F15 F 0.00000 0.37789 0.62802 1.00000
  F16 F 0.00000 0.62325 0.87189 1.00000
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