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KCdBr4

Alexandria ALEX

Alex-ID: agm003733796 · Space group: P2_1/m (#11)

Basic Information

Formula
KCdBr4
Alex-ID
agm003733796
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
462.26
ų
Cell a
6.6983
Å
Cell b
8.6932
Å
Cell c
9.9342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCdBr4
K
2.00 · 16.7%
Cd
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
-0.8806
eV/atom
Corrected total energy
-28.0012
eV
Raw total energy
-28.0012
eV

Electronic Structure

Indirect band gap
0.1131
eV
Direct band gap
0.3958
eV
DOS at Fermi level
3.0698
Total magnetisation
1.8977
μB

Additional Information

Prototype ID

ABC4_1147_spg11

Decomposition

KBr3 KCdBr3 CdBr2

Computed at

2022-04-18 15:06:57.715511

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: agm003733796).

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 agm003733796
data_agm003733796
_cell_length_a     6.69833
_cell_length_b     8.69317
_cell_length_c     9.93419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.95493
_cell_volume       462.25692
_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 0.82365 0.46798 0.75000 1.00000
  K2 K 0.17635 0.53202 0.25000 1.00000
  Cd1 Cd 0.82961 0.96441 0.75000 1.00000
  Cd2 Cd 0.17039 0.03559 0.25000 1.00000
  Br1 Br 0.45494 0.60603 0.75000 1.00000
  Br2 Br 0.54506 0.39397 0.25000 1.00000
  Br3 Br 0.23646 0.96330 0.75000 1.00000
  Br4 Br 0.76354 0.03670 0.25000 1.00000
  Br5 Br 0.10081 0.81116 0.04654 1.00000
  Br6 Br 0.89919 0.18884 0.54654 1.00000
  Br7 Br 0.10081 0.81116 0.45346 1.00000
  Br8 Br 0.89919 0.18884 0.95346 1.00000
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