Navigation

HEAS Data Platform · Materials Science Database

Cd5Re4

Alexandria ALEX

Alex-ID: agm005504902 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5Re4
Alex-ID
agm005504902
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
164.52
ų
Cell a
7.5642
Å
Cell b
7.5642
Å
Cell c
7.5642
Å
α angle
92.24
°
β angle
92.24
°
γ angle
157.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Re4
Cd
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4671
eV/atom
Formation energy
0.4671
eV/atom
Corrected total energy
-50.2065
eV
Raw total energy
-50.2065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_108_spg139

Decomposition

Re Cd

Computed at

2023-03-19 12:36:26.838142

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: agm005504902).

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 agm005504902
data_agm005504902
_cell_length_a     7.56417
_cell_length_b     7.56417
_cell_length_c     7.56417
_cell_angle_alpha  92.24229
_cell_angle_beta   92.24229
_cell_angle_gamma  157.18318
_cell_volume       164.51628
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.66756 0.33244 0.00000 1.00000
  Cd3 Cd 0.66756 0.66756 0.33512 1.00000
  Cd4 Cd 0.33244 0.33244 0.66488 1.00000
  Cd5 Cd 0.33244 0.66756 0.00000 1.00000
  Re1 Re 0.00000 0.35588 0.35588 1.00000
  Re2 Re 0.00000 0.64412 0.64412 1.00000
  Re3 Re 0.64412 0.00000 0.64412 1.00000
  Re4 Re 0.35588 0.00000 0.35588 1.00000
Get direct link