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Cs4H2F5

Alexandria ALEX

Alex-ID: agm005657617 · Space group: P2/m (#10)

Basic Information

Formula
Cs4H2F5
Alex-ID
agm005657617
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
318.52
ų
Cell a
4.0667
Å
Cell b
9.2775
Å
Cell c
8.5463
Å
α angle
81.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4H2F5
Cs
4.00 · 36.4%
H
2.00 · 18.2%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1938
eV/atom
Formation energy
-2.3136
eV/atom
Corrected total energy
-42.4576
eV
Raw total energy
-42.4576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_818_spg10

Decomposition

CsH7F2 CsHF2 CsF

Computed at

2023-06-21 15:22:41.703907

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: agm005657617).

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 agm005657617
data_agm005657617
_cell_length_a     4.06670
_cell_length_b     9.27754
_cell_length_c     8.54625
_cell_angle_alpha  81.05579
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00003
_cell_volume       318.52029
_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 0.76340 0.54795 1.00000
  Cs2 Cs 0.50000 0.28955 0.94899 1.00000
  Cs3 Cs 0.50000 0.23660 0.45205 1.00000
  Cs4 Cs 0.50000 0.71045 0.05101 1.00000
  H1 H 0.00000 0.00019 0.74805 1.00000
  H2 H 1.00000 0.99981 0.25195 1.00000
  F1 F 1.00000 0.87426 0.28427 1.00000
  F2 F 1.00000 0.12585 0.22445 1.00000
  F3 F 0.00000 0.50000 0.00000 1.00000
  F4 F 0.00000 0.87415 0.77555 1.00000
  F5 F 0.00000 0.12574 0.71573 1.00000
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