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Cd2Re

Alexandria ALEX

Alex-ID: agm005461579 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cd2Re
Alex-ID
agm005461579
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
113.21
ų
Cell a
14.3949
Å
Cell b
14.3949
Å
Cell c
14.3949
Å
α angle
168.77
°
β angle
168.77
°
γ angle
15.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Re
Cd
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.6140
eV/atom
Formation energy
0.6140
eV/atom
Corrected total energy
-24.9064
eV
Raw total energy
-24.9064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.4753
Total magnetisation
0.1081
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Re Cd

Computed at

2023-03-22 18:25:12.829770

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: agm005461579).

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 agm005461579
data_agm005461579
_cell_length_a     14.39490
_cell_length_b     14.39490
_cell_length_c     14.39490
_cell_angle_alpha  168.76589
_cell_angle_beta   168.76589
_cell_angle_gamma  15.91309
_cell_volume       113.20500
_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 0.32793 0.82793 0.50000 1.00000
  Cd2 Cd 0.17207 0.67207 0.50000 1.00000
  Cd3 Cd 0.57793 0.57793 0.00000 1.00000
  Cd4 Cd 0.42207 0.42207 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
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