Navigation

HEAS Data Platform · Materials Science Database

KCd2In2Br7

Alexandria ALEX

Alex-ID: agm035857029 · Space group: R32 (#155)

Basic Information

Formula
KCd2In2Br7
Alex-ID
agm035857029
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
530.65
ų
Cell a
11.8578
Å
Cell b
11.8578
Å
Cell c
11.8578
Å
α angle
36.60
°
β angle
36.60
°
γ angle
36.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2In2Br7
K
1.00 · 8.3%
Cd
2.00 · 16.7%
In
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.9023
eV/atom
Corrected total energy
-31.0265
eV
Raw total energy
-31.0265
eV

Electronic Structure

Indirect band gap
2.7703
eV
Direct band gap
2.7703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

CdBr2 KCdBr3 InBr

Computed at

2024-11-07 20:14:45.114103

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: agm035857029).

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 agm035857029
data_agm035857029
_cell_length_a     11.85782
_cell_length_b     11.85782
_cell_length_c     11.85782
_cell_angle_alpha  36.59861
_cell_angle_beta   36.59861
_cell_angle_gamma  36.59861
_cell_volume       530.65319
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.91803 0.91803 0.91803 1.00000
  Cd2 Cd 0.08197 0.08197 0.08197 1.00000
  In1 In 0.70910 0.70910 0.70910 1.00000
  In2 In 0.29090 0.29090 0.29090 1.00000
  Br1 Br 0.54802 0.92029 0.22809 1.00000
  Br2 Br 0.92029 0.22809 0.54802 1.00000
  Br3 Br 0.22809 0.54802 0.92029 1.00000
  Br4 Br 0.77191 0.07971 0.45198 1.00000
  Br5 Br 0.07971 0.45198 0.77191 1.00000
  Br6 Br 0.00000 0.00000 0.00000 1.00000
  Br7 Br 0.45198 0.77191 0.07971 1.00000
Get direct link