Navigation

HEAS Data Platform · Materials Science Database

Cs4HF3

Alexandria ALEX

Alex-ID: agm090933760 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs4HF3
Alex-ID
agm090933760
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
231.50
ų
Cell a
4.2546
Å
Cell b
4.2546
Å
Cell c
14.7674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4HF3
Cs
4.00 · 50.0%
H
1.00 · 12.5%
F
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-2.1985
eV/atom
Corrected total energy
-28.5147
eV
Raw total energy
-28.5147
eV

Electronic Structure

Indirect band gap
2.9682
eV
Direct band gap
3.3244
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0533
μB

Additional Information

Prototype ID

AB3C4_92_spg164

Decomposition

CsH CsF

Computed at

2025-07-01 20:31:05

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: agm090933760).

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 agm090933760
data_agm090933760
_cell_length_a     4.25457
_cell_length_b     4.25457
_cell_length_c     14.76742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.49721
_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 0.33333 0.66667 0.12287 1.00000
  Cs2 Cs 0.66667 0.33333 0.87713 1.00000
  Cs3 Cs 0.33333 0.66667 0.63196 1.00000
  Cs4 Cs 0.66667 0.33333 0.36804 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.24593 1.00000
  F2 F 0.00000 0.00000 0.75407 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
Get direct link