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CdSi

Alexandria ALEX

Alex-ID: agm005459367 · Space group: Cm (#8)

Basic Information

Formula
CdSi
Alex-ID
agm005459367
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.28
ų
Cell a
5.3777
Å
Cell b
5.3777
Å
Cell c
7.6956
Å
α angle
75.51
°
β angle
75.51
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSi
Cd
3.00 · 50.0%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3016
eV/atom
Formation energy
0.3016
eV/atom
Corrected total energy
-17.2304
eV
Raw total energy
-17.2304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
1.5310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1928_spg8

Decomposition

Si Cd

Computed at

2023-03-21 23:06:20.413885

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: agm005459367).

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 agm005459367
data_agm005459367
_cell_length_a     5.37767
_cell_length_b     5.37767
_cell_length_c     7.69558
_cell_angle_alpha  75.51367
_cell_angle_beta   75.51367
_cell_angle_gamma  34.70520
_cell_volume       122.28163
_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 0.01443 0.01443 0.06186 1.00000
  Cd2 Cd 0.39314 0.39314 0.39933 1.00000
  Cd3 Cd 0.70293 0.70293 0.22816 1.00000
  Si1 Si 0.58891 0.58891 0.61743 1.00000
  Si2 Si 0.90776 0.90776 0.77408 1.00000
  Si3 Si 0.22617 0.22617 0.75247 1.00000
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