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Cd4Br3

Alexandria ALEX

Alex-ID: agm005487986 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Br3
Alex-ID
agm005487986
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.76
ų
Cell a
15.2269
Å
Cell b
15.2269
Å
Cell c
15.2269
Å
α angle
166.59
°
β angle
166.59
°
γ angle
19.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Br3
Cd
4.00 · 57.1%
Br
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-0.2666
eV/atom
Corrected total energy
-10.5788
eV
Raw total energy
-10.5788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

CdBr2 Cd

Computed at

2023-03-19 10:35:15.918951

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: agm005487986).

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 agm005487986
data_agm005487986
_cell_length_a     15.22687
_cell_length_b     15.22687
_cell_length_c     15.22687
_cell_angle_alpha  166.59386
_cell_angle_beta   166.59386
_cell_angle_gamma  19.00290
_cell_volume       189.76351
_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
  Cd1 Cd 0.86179 0.86179 0.00000 1.00000
  Cd2 Cd 0.13821 0.13821 0.00000 1.00000
  Cd3 Cd 0.57159 0.57159 0.00000 1.00000
  Cd4 Cd 0.42841 0.42841 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.69213 0.69213 0.00000 1.00000
  Br3 Br 0.30787 0.30787 0.00000 1.00000
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