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CsK(InBr4)2

Alexandria ALEX

Alex-ID: agm004890318 · Space group: I-4 (#82)

Basic Information

Formula
CsK(InBr4)2
Alex-ID
agm004890318
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
498.86
ų
Cell a
7.5090
Å
Cell b
7.5090
Å
Cell c
10.3183
Å
α angle
111.34
°
β angle
111.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK(InBr4)2
Cs
1.00 · 8.3%
K
1.00 · 8.3%
In
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.1612
eV/atom
Corrected total energy
-34.8147
eV
Raw total energy
-34.8147
eV

Electronic Structure

Indirect band gap
2.7594
eV
Direct band gap
2.7594
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

CsInBr4 KInBr4

Computed at

2023-01-01 22:25:59.598746

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: agm004890318).

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 agm004890318
data_agm004890318
_cell_length_a     7.50899
_cell_length_b     7.50899
_cell_length_c     10.31833
_cell_angle_alpha  111.33784
_cell_angle_beta   111.33784
_cell_angle_gamma  90.00000
_cell_volume       498.85662
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.72902 0.82136 0.15491 1.00000
  Br2 Br 0.42589 0.33355 0.15491 1.00000
  Br3 Br 0.57688 0.69824 0.66528 1.00000
  Br4 Br 0.08840 0.96704 0.66528 1.00000
  Br5 Br 0.03296 0.42312 0.33472 1.00000
  Br6 Br 0.30176 0.91160 0.33472 1.00000
  Br7 Br 0.17864 0.57411 0.84509 1.00000
  Br8 Br 0.66645 0.27098 0.84509 1.00000
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