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Cs8H3F4

Alexandria ALEX

Alex-ID: agm005698968 · Space group: C2/m (#12)

Basic Information

Formula
Cs8H3F4
Alex-ID
agm005698968
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.36
ų
Cell a
8.8948
Å
Cell b
8.9080
Å
Cell c
8.9080
Å
α angle
90.05
°
β angle
119.84
°
γ angle
119.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8H3F4
Cs
8.00 · 53.3%
H
3.00 · 20.0%
F
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-1.5828
eV/atom
Corrected total energy
-45.9944
eV
Raw total energy
-45.9944
eV

Electronic Structure

Indirect band gap
0.2197
eV
Direct band gap
0.6071
eV
DOS at Fermi level
1.5487
Total magnetisation
1.0121
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

CsH Cs CsF

Computed at

2023-06-29 18:17:42.193670

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: agm005698968).

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 agm005698968
data_agm005698968
_cell_length_a     8.89483
_cell_length_b     8.90799
_cell_length_c     8.90799
_cell_angle_alpha  90.04819
_cell_angle_beta   119.83555
_cell_angle_gamma  119.83555
_cell_volume       501.35723
_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 0.47844 0.23370 0.23370 1.00000
  Cs2 Cs 0.00000 0.75797 0.24203 1.00000
  Cs3 Cs 0.99208 0.23948 0.23948 1.00000
  Cs4 Cs 0.50000 0.75252 0.24748 1.00000
  Cs5 Cs 0.50000 0.24748 0.75252 1.00000
  Cs6 Cs 0.00792 0.76052 0.76052 1.00000
  Cs7 Cs 1.00000 0.24203 0.75797 1.00000
  Cs8 Cs 0.52156 0.76630 0.76630 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
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