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CaCdSi

Alexandria ALEX

Alex-ID: agm003145656 · Space group: Imm2 (#44)

Basic Information

Formula
CaCdSi
Alex-ID
agm003145656
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.06
ų
Cell a
5.7449
Å
Cell b
5.6319
Å
Cell c
5.7458
Å
α angle
60.67
°
β angle
118.68
°
γ angle
119.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdSi
Ca
2.00 · 33.3%
Si
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.2080
eV/atom
Corrected total energy
-17.9454
eV
Raw total energy
-17.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
2.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

CaSi2 CaCd6 CaSi

Computed at

2015-04-26 15:50:02

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: agm003145656).

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 agm003145656
data_agm003145656
_cell_length_a     5.74487
_cell_length_b     5.63185
_cell_length_c     5.74579
_cell_angle_alpha  60.66893
_cell_angle_beta   118.68069
_cell_angle_gamma  119.33579
_cell_volume       134.06029
_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
  Ca1 Ca 0.01934 0.42245 0.37376 1.00000
  Ca2 Ca 0.26195 0.16480 0.13112 1.00000
  Si1 Si 0.67361 0.79601 0.28150 1.00000
  Si2 Si 0.11150 0.79604 0.71928 1.00000
  Cd1 Cd 0.62712 0.27890 0.76596 1.00000
  Cd2 Cd 0.62669 0.78123 0.76651 1.00000
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