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CaCdInBr5

Alexandria ALEX

Alex-ID: agm005066705 · Space group: C2/c (#15)

Basic Information

Formula
CaCdInBr5
Alex-ID
agm005066705
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.92
ų
Cell a
7.9968
Å
Cell b
7.9968
Å
Cell c
10.5560
Å
α angle
103.90
°
β angle
103.90
°
γ angle
106.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdInBr5
Ca
2.00 · 12.5%
Cd
2.00 · 12.5%
In
2.00 · 12.5%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-1.2263
eV/atom
Corrected total energy
-47.7395
eV
Raw total energy
-47.7395
eV

Electronic Structure

Indirect band gap
2.8850
eV
Direct band gap
2.8850
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

CdBr2 CaBr2 InBr

Computed at

2022-07-12 13:30:06.759355

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: agm005066705).

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 agm005066705
data_agm005066705
_cell_length_a     7.99676
_cell_length_b     7.99676
_cell_length_c     10.55599
_cell_angle_alpha  103.89601
_cell_angle_beta   103.89601
_cell_angle_gamma  106.01286
_cell_volume       594.92470
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.68005 0.31995 0.25000 1.00000
  Cd2 Cd 0.31995 0.68005 0.75000 1.00000
  In1 In 0.33424 0.66576 0.25000 1.00000
  In2 In 0.66576 0.33424 0.75000 1.00000
  Br1 Br 0.08548 0.91452 0.25000 1.00000
  Br2 Br 0.91452 0.08548 0.75000 1.00000
  Br3 Br 0.91725 0.33208 0.11298 1.00000
  Br4 Br 0.08275 0.66792 0.88702 1.00000
  Br5 Br 0.66792 0.08275 0.38702 1.00000
  Br6 Br 0.33208 0.91725 0.61298 1.00000
  Br7 Br 0.74275 0.62776 0.44711 1.00000
  Br8 Br 0.25725 0.37224 0.55289 1.00000
  Br9 Br 0.37224 0.25725 0.05289 1.00000
  Br10 Br 0.62776 0.74275 0.94711 1.00000
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