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Cd2Si

Alexandria ALEX

Alex-ID: agm006209983 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cd2Si
Alex-ID
agm006209983
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
520.42
ų
Cell a
9.0286
Å
Cell b
9.0286
Å
Cell c
9.0286
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Si
Si
8.00 · 33.3%
Cd
16.00 · 66.7%

Energy & Stability

Energy above hull
0.3497
eV/atom
Formation energy
0.3497
eV/atom
Corrected total energy
-49.7672
eV
Raw total energy
-49.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6646_spg141

Decomposition

Si Cd

Computed at

2023-11-19 20:50:29.536882

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: agm006209983).

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 agm006209983
data_agm006209983
_cell_length_a     9.02865
_cell_length_b     9.02865
_cell_length_c     9.02865
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       520.41912
_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
  Si1 Si 0.72229 0.72229 0.83313 1.00000
  Si2 Si 0.72229 0.72229 0.22229 1.00000
  Si3 Si 0.72229 0.33313 0.22229 1.00000
  Si4 Si 0.33313 0.72229 0.22229 1.00000
  Si5 Si 0.27771 0.27771 0.16687 1.00000
  Si6 Si 0.27771 0.27771 0.77771 1.00000
  Si7 Si 0.27771 0.66687 0.77771 1.00000
  Si8 Si 0.66687 0.27771 0.77771 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.50000 0.50000 0.50000 1.00000
  Cd5 Cd 0.94142 0.94142 0.80858 1.00000
  Cd6 Cd 0.94142 0.30858 0.80858 1.00000
  Cd7 Cd 0.30858 0.94142 0.80858 1.00000
  Cd8 Cd 0.94142 0.30858 0.44142 1.00000
  Cd9 Cd 0.30858 0.94142 0.44142 1.00000
  Cd10 Cd 0.30858 0.30858 0.44142 1.00000
  Cd11 Cd 0.05858 0.05858 0.19142 1.00000
  Cd12 Cd 0.05858 0.69142 0.19142 1.00000
  Cd13 Cd 0.69142 0.05858 0.19142 1.00000
  Cd14 Cd 0.05858 0.69142 0.55858 1.00000
  Cd15 Cd 0.69142 0.05858 0.55858 1.00000
  Cd16 Cd 0.69142 0.69142 0.55858 1.00000
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