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Cd2Si

Alexandria ALEX

Alex-ID: agm005459364 · Space group: Cm (#8)

Basic Information

Formula
Cd2Si
Alex-ID
agm005459364
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.32
ų
Cell a
8.1749
Å
Cell b
8.1749
Å
Cell c
5.9702
Å
α angle
75.03
°
β angle
75.03
°
γ angle
20.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Si
Cd
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
0.2536
eV/atom
Corrected total energy
-13.0190
eV
Raw total energy
-13.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2116
eV
DOS at Fermi level
1.3205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3100_spg71

Decomposition

Si Cd

Computed at

2023-03-21 23:11:15.231981

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: agm005459364).

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 agm005459364
data_agm005459364
_cell_length_a     8.17492
_cell_length_b     8.17492
_cell_length_c     5.97020
_cell_angle_alpha  75.02733
_cell_angle_beta   75.02733
_cell_angle_gamma  20.26071
_cell_volume       133.32204
_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 0.98629 0.98629 0.05480 1.00000
  Cd2 Cd 0.65731 0.65731 0.69523 1.00000
  Cd3 Cd 0.31315 0.31315 0.30365 1.00000
  Cd4 Cd 0.41964 0.41964 0.65094 1.00000
  Si1 Si 0.08980 0.08980 0.36774 1.00000
  Si2 Si 0.70048 0.70048 0.09431 1.00000
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