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CsK2CaBr5

Alexandria ALEX

Alex-ID: agm005178083 · Space group: Immm (#71)

Basic Information

Formula
CsK2CaBr5
Alex-ID
agm005178083
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.69
ų
Cell a
5.5895
Å
Cell b
8.1124
Å
Cell c
9.3749
Å
α angle
115.64
°
β angle
107.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2CaBr5
Cs
1.00 · 11.1%
K
2.00 · 22.2%
Ca
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-1.8497
eV/atom
Corrected total energy
-30.0743
eV
Raw total energy
-30.0743
eV

Electronic Structure

Indirect band gap
3.9802
eV
Direct band gap
4.0255
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Cs3Ca2Br7 K6CaBr8

Computed at

2023-01-24 15:46:09.907594

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: agm005178083).

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 agm005178083
data_agm005178083
_cell_length_a     5.58945
_cell_length_b     8.11241
_cell_length_c     9.37485
_cell_angle_alpha  115.63704
_cell_angle_beta   107.34406
_cell_angle_gamma  90.00000
_cell_volume       361.68604
_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 0.50000 0.00000 1.00000
  K1 K 0.20760 0.20760 0.41520 1.00000
  K2 K 0.79240 0.79240 0.58480 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.63284 0.88788 0.26567 1.00000
  Br2 Br 0.36716 0.11212 0.73433 1.00000
  Br3 Br 0.36716 0.62221 0.73433 1.00000
  Br4 Br 0.63284 0.37779 0.26567 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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