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Cs2KCd2Br7

Alexandria ALEX

Alex-ID: agm030707136 · Space group: C2 (#5)

Basic Information

Formula
Cs2KCd2Br7
Alex-ID
agm030707136
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
507.37
ų
Cell a
8.3028
Å
Cell b
7.8063
Å
Cell c
9.9782
Å
α angle
108.85
°
β angle
90.04
°
γ angle
121.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KCd2Br7
Cs
2.00 · 16.7%
K
1.00 · 8.3%
Cd
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.3425
eV/atom
Corrected total energy
-32.4822
eV
Raw total energy
-32.4822
eV

Electronic Structure

Indirect band gap
3.2694
eV
Direct band gap
3.2694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_229_spg166

Decomposition

CsKCdBr4 CsCdBr3

Computed at

2025-02-27 05:12:29

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: agm030707136).

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 agm030707136
data_agm030707136
_cell_length_a     8.30285
_cell_length_b     7.80626
_cell_length_c     9.97821
_cell_angle_alpha  108.85031
_cell_angle_beta   90.03920
_cell_angle_gamma  121.94287
_cell_volume       507.36593
_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 0.73402 0.47050 0.19497 1.00000
  Cs2 Cs 0.25821 0.52414 0.80232 1.00000
  K1 K 0.49378 0.99905 0.49980 1.00000
  Cd1 Cd 0.89046 0.77175 0.77060 1.00000
  Cd2 Cd 0.12101 0.22927 0.22967 1.00000
  Br1 Br 0.76333 0.01142 0.76723 1.00000
  Br2 Br 0.04699 0.66820 0.55765 1.00000
  Br3 Br 0.63676 0.42274 0.81995 1.00000
  Br4 Br 0.21538 0.57789 0.17928 1.00000
  Br5 Br 0.38367 0.33546 0.44181 1.00000
  Br6 Br 0.19927 0.99937 0.99948 1.00000
  Br7 Br 0.75712 0.99022 0.23725 1.00000
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