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Cd3Si2

Alexandria ALEX

Alex-ID: agm005506407 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd3Si2
Alex-ID
agm005506407
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
213.44
ų
Cell a
12.2393
Å
Cell b
10.7097
Å
Cell c
6.3627
Å
α angle
87.74
°
β angle
60.97
°
γ angle
31.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Si2
Cd
6.00 · 60.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-24.4731
eV
Raw total energy
-24.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
2.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_579_spg43

Decomposition

Si Cd

Computed at

2023-03-20 13:43:28.420417

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: agm005506407).

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 agm005506407
data_agm005506407
_cell_length_a     12.23926
_cell_length_b     10.70966
_cell_length_c     6.36269
_cell_angle_alpha  87.73717
_cell_angle_beta   60.96723
_cell_angle_gamma  31.29560
_cell_volume       213.43944
_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 0.16562 0.55723 0.56510 1.00000
  Cd2 Cd 0.71205 0.56510 0.55723 1.00000
  Cd3 Cd 0.69277 0.08438 0.53795 1.00000
  Cd4 Cd 0.68490 0.53795 0.08438 1.00000
  Cd5 Cd 0.13082 0.86918 0.86918 1.00000
  Cd6 Cd 0.38082 0.11918 0.11918 1.00000
  Si1 Si 0.74898 0.17924 0.82925 1.00000
  Si2 Si 0.24253 0.82925 0.17924 1.00000
  Si3 Si 0.07076 0.50102 0.00747 1.00000
  Si4 Si 0.42075 0.00747 0.50102 1.00000
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