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CsK2GaBr4

Alexandria ALEX

Alex-ID: agm004775809 · Space group: Cmcm (#63)

Basic Information

Formula
CsK2GaBr4
Alex-ID
agm004775809
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
661.87
ų
Cell a
5.0276
Å
Cell b
8.5639
Å
Cell c
16.0808
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2GaBr4
Cs
2.00 · 12.5%
K
4.00 · 25.0%
Ga
2.00 · 12.5%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.4163
eV/atom
Corrected total energy
-48.2239
eV
Raw total energy
-48.2239
eV

Electronic Structure

Indirect band gap
3.0020
eV
Direct band gap
3.1746
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

CsGaBr4 CsBr KBr Ga

Computed at

2023-01-22 04:49:36.312357

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: agm004775809).

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 agm004775809
data_agm004775809
_cell_length_a     5.02756
_cell_length_b     8.56395
_cell_length_c     16.08082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.06944
_cell_volume       661.87259
_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 0.12357 0.24714 0.75000 1.00000
  Cs2 Cs 0.87643 0.75286 0.25000 1.00000
  K1 K 0.37566 0.75132 0.54982 1.00000
  K2 K 0.62434 0.24868 0.04982 1.00000
  K3 K 0.62434 0.24868 0.45018 1.00000
  K4 K 0.37566 0.75132 0.95018 1.00000
  Ga1 Ga 0.85976 0.71951 0.75000 1.00000
  Ga2 Ga 0.14024 0.28049 0.25000 1.00000
  Br1 Br 0.25923 0.51846 0.11754 1.00000
  Br2 Br 0.74077 0.48154 0.61754 1.00000
  Br3 Br 0.74077 0.48154 0.88246 1.00000
  Br4 Br 0.25923 0.51846 0.38246 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
  Br6 Br 0.00000 0.00000 0.00000 1.00000
  Br7 Br 0.46031 0.92061 0.75000 1.00000
  Br8 Br 0.53969 0.07939 0.25000 1.00000
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