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CsIn2CuBr8

Alexandria ALEX

Alex-ID: agm004875508 · Space group: R-3 (#148)

Basic Information

Formula
CsIn2CuBr8
Alex-ID
agm004875508
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
437.27
ų
Cell a
7.0085
Å
Cell b
7.0085
Å
Cell c
11.0471
Å
α angle
71.51
°
β angle
71.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn2CuBr8
Cs
1.00 · 8.3%
In
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.8609
eV/atom
Corrected total energy
-34.2691
eV
Raw total energy
-34.2691
eV

Electronic Structure

Indirect band gap
0.9633
eV
Direct band gap
0.9703
eV
DOS at Fermi level
-0.0974
Total magnetisation
0.1252
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

InBr3 CsInBr4 CuBr

Computed at

2022-12-21 05:13:17.977682

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: agm004875508).

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 agm004875508
data_agm004875508
_cell_length_a     7.00852
_cell_length_b     7.00852
_cell_length_c     11.04706
_cell_angle_alpha  71.50560
_cell_angle_beta   71.50560
_cell_angle_gamma  60.00000
_cell_volume       437.26857
_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 0.50000 0.50000 1.00000
  In1 In 0.25938 0.25938 0.22186 1.00000
  In2 In 0.74062 0.74062 0.77814 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17624 0.17624 0.47129 1.00000
  Br2 Br 0.64236 0.26531 0.15437 1.00000
  Br3 Br 0.82376 0.82376 0.52871 1.00000
  Br4 Br 0.93796 0.64236 0.15437 1.00000
  Br5 Br 0.06204 0.35764 0.84563 1.00000
  Br6 Br 0.26531 0.93796 0.15437 1.00000
  Br7 Br 0.73469 0.06204 0.84563 1.00000
  Br8 Br 0.35764 0.73469 0.84563 1.00000
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