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Cs(H3Br4)2

Alexandria ALEX

Alex-ID: agm007349623 · Space group: R-3 (#148)

Basic Information

Formula
Cs(H3Br4)2
Alex-ID
agm007349623
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
454.99
ų
Cell a
8.3203
Å
Cell b
8.3203
Å
Cell c
8.3203
Å
α angle
65.38
°
β angle
65.38
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(H3Br4)2
Cs
1.00 · 6.7%
H
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.4218
eV/atom
Corrected total energy
-40.0056
eV
Raw total energy
-40.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1264
Total magnetisation
1.2077
μB

Additional Information

Prototype ID

AB6C8_132_spg148

Decomposition

CsH2Br3 CsBr3 HBr

Computed at

2024-03-15 21:08:38.918248

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: agm007349623).

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 agm007349623
data_agm007349623
_cell_length_a     8.32031
_cell_length_b     8.32031
_cell_length_c     8.32031
_cell_angle_alpha  65.38092
_cell_angle_beta   65.38092
_cell_angle_gamma  65.38092
_cell_volume       454.98667
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.58791 0.99561 0.71972 1.00000
  H2 H 0.71972 0.58791 0.99561 1.00000
  H3 H 0.99561 0.71972 0.58791 1.00000
  H4 H 0.41209 0.00439 0.28028 1.00000
  H5 H 0.28028 0.41209 0.00439 1.00000
  H6 H 0.00439 0.28028 0.41209 1.00000
  Br1 Br 0.19000 0.19000 0.19000 1.00000
  Br2 Br 0.81000 0.81000 0.81000 1.00000
  Br3 Br 0.14219 0.64869 0.42745 1.00000
  Br4 Br 0.42745 0.14219 0.64869 1.00000
  Br5 Br 0.64869 0.42745 0.14219 1.00000
  Br6 Br 0.85781 0.35131 0.57255 1.00000
  Br7 Br 0.57255 0.85781 0.35131 1.00000
  Br8 Br 0.35131 0.57255 0.85781 1.00000
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