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KCdInBrCl

Alexandria ALEX

Alex-ID: agm002055366 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KCdInBrCl
Alex-ID
agm002055366
Elements
5
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
335.27
ų
Cell a
10.1634
Å
Cell b
4.4383
Å
Cell c
7.6808
Å
α angle
90.00
°
β angle
104.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdInBrCl
Cl
2.00 · 20.0%
K
2.00 · 20.0%
Cd
2.00 · 20.0%
Br
2.00 · 20.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-1.0242
eV/atom
Corrected total energy
-25.6863
eV
Raw total energy
-25.6863
eV

Electronic Structure

Indirect band gap
0.9535
eV
Direct band gap
1.0575
eV
DOS at Fermi level
-0.0349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_155_spg160

Decomposition

KCdBr3 Cd4In3 K6CdCl8 CdIn6 CdBr2

Computed at

2021-10-24 03:00:54

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: agm002055366).

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 agm002055366
data_agm002055366
_cell_length_a     10.16339
_cell_length_b     4.43833
_cell_length_c     7.68084
_cell_angle_alpha  90.00000
_cell_angle_beta   104.61012
_cell_angle_gamma  90.00000
_cell_volume       335.26783
_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
  Cl1 Cl 0.50597 0.00000 0.52571 1.00000
  Cl2 Cl 0.50597 0.50000 0.02571 1.00000
  K1 K 0.69894 0.00000 0.25632 1.00000
  K2 K 0.69894 0.50000 0.75632 1.00000
  Cd1 Cd 0.10888 0.00000 0.72775 1.00000
  Cd2 Cd 0.10888 0.50000 0.22775 1.00000
  Br1 Br 0.90738 0.00000 0.99246 1.00000
  Br2 Br 0.90738 0.50000 0.49246 1.00000
  In1 In 0.30879 0.00000 0.12844 1.00000
  In2 In 0.30879 0.50000 0.62844 1.00000
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