Navigation

HEAS Data Platform · Materials Science Database

Cd(ReSi)2

Alexandria ALEX

Alex-ID: agm005408480 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd(ReSi)2
Alex-ID
agm005408480
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
84.13
ų
Cell a
5.7491
Å
Cell b
5.7491
Å
Cell c
5.7491
Å
α angle
138.00
°
β angle
138.00
°
γ angle
60.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(ReSi)2
Cd
1.00 · 20.0%
Re
2.00 · 40.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4155
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-35.9741
eV
Raw total energy
-35.9741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
2.8664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Re4Si7 Cd Re2Si

Computed at

2023-03-17 21:06:36.576738

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: agm005408480).

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 agm005408480
data_agm005408480
_cell_length_a     5.74907
_cell_length_b     5.74907
_cell_length_c     5.74907
_cell_angle_alpha  138.00446
_cell_angle_beta   138.00446
_cell_angle_gamma  60.89617
_cell_volume       84.13476
_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
  Re1 Re 0.25000 0.75000 0.50000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.61670 0.61670 0.00000 1.00000
  Si2 Si 0.38330 0.38330 0.00000 1.00000
Get direct link