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CdRe2Br

Alexandria ALEX

Alex-ID: agm002804145 · Space group: I-42d (#122)

Basic Information

Formula
CdRe2Br
Alex-ID
agm002804145
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
149.85
ų
Cell a
7.4643
Å
Cell b
7.4643
Å
Cell c
5.9238
Å
α angle
50.95
°
β angle
50.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRe2Br
Re
4.00 · 50.0%
Br
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
2.0359
eV/atom
Formation energy
1.7146
eV/atom
Corrected total energy
-41.2684
eV
Raw total energy
-41.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.5942
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cd Re CdBr2

Computed at

2016-12-20 17:16:25

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: agm002804145).

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 agm002804145
data_agm002804145
_cell_length_a     7.46430
_cell_length_b     7.46430
_cell_length_c     5.92377
_cell_angle_alpha  50.94772
_cell_angle_beta   50.94772
_cell_angle_gamma  90.00000
_cell_volume       149.84534
_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
  Re1 Re 0.56646 0.12500 0.25000 1.00000
  Re2 Re 0.18354 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.43354 0.75000 1.00000
  Re4 Re 0.87500 0.81646 0.75000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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