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Cd3Hg3Br

Alexandria ALEX

Alex-ID: agm005403458 · Space group: Pm-3n (#223)

Basic Information

Formula
Cd3Hg3Br
Alex-ID
agm005403458
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
544.88
ų
Cell a
8.1677
Å
Cell b
8.1677
Å
Cell c
8.1677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Hg3Br
Hg
6.00 · 42.9%
Br
2.00 · 14.3%
Cd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3035
eV/atom
Formation energy
0.1199
eV/atom
Corrected total energy
-9.3744
eV
Raw total energy
-9.3744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Cd Hg CdBr2

Computed at

2022-10-02 22:00:26

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: agm005403458).

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 agm005403458
data_agm005403458
_cell_length_a     8.16770
_cell_length_b     8.16770
_cell_length_c     8.16770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       544.87857
_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
  Hg1 Hg 0.00000 0.25000 0.50000 1.00000
  Hg2 Hg 0.00000 0.75000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.75000 1.00000
  Hg4 Hg 0.75000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.00000 0.25000 1.00000
  Hg6 Hg 0.25000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.25000 1.00000
  Cd3 Cd 0.50000 0.75000 0.00000 1.00000
  Cd4 Cd 0.75000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.50000 0.75000 1.00000
  Cd6 Cd 0.50000 0.25000 0.00000 1.00000
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