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Cd3Si2

Alexandria ALEX

Alex-ID: agm005407975 · Space group: R-3m (#166)

Basic Information

Formula
Cd3Si2
Alex-ID
agm005407975
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
105.54
ų
Cell a
10.3303
Å
Cell b
10.3303
Å
Cell c
10.3303
Å
α angle
19.32
°
β angle
19.32
°
γ angle
19.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Si2
Cd
3.00 · 60.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4179
eV/atom
Formation energy
0.4179
eV/atom
Corrected total energy
-11.5271
eV
Raw total energy
-11.5271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Si Cd

Computed at

2023-03-17 21:11:35.430340

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: agm005407975).

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 agm005407975
data_agm005407975
_cell_length_a     10.33027
_cell_length_b     10.33027
_cell_length_c     10.33027
_cell_angle_alpha  19.32478
_cell_angle_beta   19.32478
_cell_angle_gamma  19.32478
_cell_volume       105.53952
_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 0.79589 0.79589 0.79589 1.00000
  Cd3 Cd 0.20411 0.20411 0.20411 1.00000
  Si1 Si 0.39789 0.39789 0.39789 1.00000
  Si2 Si 0.60211 0.60211 0.60211 1.00000
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