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CdSi5

Alexandria ALEX

Alex-ID: agm005459357 · Space group: Amm2 (#38)

Basic Information

Formula
CdSi5
Alex-ID
agm005459357
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
102.17
ų
Cell a
8.0964
Å
Cell b
8.0964
Å
Cell c
4.3511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSi5
Cd
1.00 · 16.7%
Si
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5194
eV/atom
Formation energy
0.5194
eV/atom
Corrected total energy
-24.9223
eV
Raw total energy
-24.9223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0879
eV
DOS at Fermi level
1.9962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_266_spg38

Decomposition

Si Cd

Computed at

2023-03-21 22:49:17.258626

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: agm005459357).

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 agm005459357
data_agm005459357
_cell_length_a     8.09635
_cell_length_b     8.09635
_cell_length_c     4.35110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.00829
_cell_volume       102.17471
_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 0.00913 0.99087 0.00000 1.00000
  Si1 Si 0.31580 0.68420 0.00000 1.00000
  Si2 Si 0.68496 0.31504 0.00000 1.00000
  Si3 Si 0.41317 0.58683 0.50000 1.00000
  Si4 Si 0.77213 0.22787 0.50000 1.00000
  Si5 Si 0.13813 0.86187 0.50000 1.00000
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