Navigation

HEAS Data Platform · Materials Science Database

Cs2Cu(HBr2)2

Alexandria ALEX

Alex-ID: agm006558405 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Cu(HBr2)2
Alex-ID
agm006558405
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
322.64
ų
Cell a
7.5157
Å
Cell b
7.5157
Å
Cell c
7.5157
Å
α angle
113.36
°
β angle
113.36
°
γ angle
101.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cu(HBr2)2
Cs
2.00 · 22.2%
Cu
1.00 · 11.1%
H
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.9287
eV/atom
Corrected total energy
-27.4024
eV
Raw total energy
-27.4024
eV

Electronic Structure

Indirect band gap
0.4636
eV
Direct band gap
0.5917
eV
DOS at Fermi level
-0.2342
Total magnetisation
1.0169
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

CsHBr2 Cu

Computed at

2024-05-09 18:03:40.040301

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: agm006558405).

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 agm006558405
data_agm006558405
_cell_length_a     7.51569
_cell_length_b     7.51569
_cell_length_c     7.51569
_cell_angle_alpha  113.36342
_cell_angle_beta   113.36342
_cell_angle_gamma  101.93936
_cell_volume       322.64447
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.53958 0.53958 0.00000 1.00000
  H2 H 0.46042 0.46042 0.00000 1.00000
  Br1 Br 0.79026 0.20974 0.00000 1.00000
  Br2 Br 0.79026 0.79026 0.58052 1.00000
  Br3 Br 0.20974 0.79026 0.00000 1.00000
  Br4 Br 0.20974 0.20974 0.41948 1.00000
Get direct link