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Cd5Si4

Alexandria ALEX

Alex-ID: agm005503201 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5Si4
Alex-ID
agm005503201
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.03
ų
Cell a
7.8837
Å
Cell b
7.8837
Å
Cell c
7.8837
Å
α angle
92.40
°
β angle
92.40
°
γ angle
156.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Si4
Cd
5.00 · 55.6%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3406
eV/atom
Formation energy
0.3406
eV/atom
Corrected total energy
-23.2444
eV
Raw total energy
-23.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.1457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_108_spg139

Decomposition

Si Cd

Computed at

2023-03-19 15:23:25.427474

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: agm005503201).

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 agm005503201
data_agm005503201
_cell_length_a     7.88373
_cell_length_b     7.88373
_cell_length_c     7.88373
_cell_angle_alpha  92.39686
_cell_angle_beta   92.39686
_cell_angle_gamma  156.39936
_cell_volume       192.03005
_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 0.33216 0.66784 0.00000 1.00000
  Cd3 Cd 0.66784 0.33216 0.00000 1.00000
  Cd4 Cd 0.66784 0.66784 0.33568 1.00000
  Cd5 Cd 0.33216 0.33216 0.66432 1.00000
  Si1 Si 0.37442 0.00000 0.37442 1.00000
  Si2 Si 0.62558 0.00000 0.62558 1.00000
  Si3 Si 0.00000 0.62558 0.62558 1.00000
  Si4 Si 0.00000 0.37442 0.37442 1.00000
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