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CdSi2

Alexandria ALEX

Alex-ID: agm005456461 · Space group: C2/m (#12)

Basic Information

Formula
CdSi2
Alex-ID
agm005456461
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.62
ų
Cell a
7.0281
Å
Cell b
7.0281
Å
Cell c
7.2912
Å
α angle
61.58
°
β angle
61.58
°
γ angle
23.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSi2
Cd
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3405
eV/atom
Formation energy
0.3405
eV/atom
Corrected total energy
-21.4961
eV
Raw total energy
-21.4961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0883
eV
DOS at Fermi level
1.3319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3119_spg12

Decomposition

Si Cd

Computed at

2023-03-22 22:47:29.615450

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: agm005456461).

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 agm005456461
data_agm005456461
_cell_length_a     7.02807
_cell_length_b     7.02807
_cell_length_c     7.29116
_cell_angle_alpha  61.58034
_cell_angle_beta   61.58034
_cell_angle_gamma  23.32323
_cell_volume       124.61694
_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 0.98869 0.98869 0.12570 1.00000
  Cd2 Cd 0.28905 0.28905 0.15207 1.00000
  Si1 Si 0.65433 0.65433 0.78615 1.00000
  Si2 Si 0.62346 0.62346 0.49166 1.00000
  Si3 Si 0.96987 0.96987 0.50461 1.00000
  Si4 Si 0.30793 0.30793 0.77313 1.00000
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