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Cd4Sb2Cl3

Alexandria ALEX

Alex-ID: agm005657654 · Space group: C2/c (#15)

Basic Information

Formula
Cd4Sb2Cl3
Alex-ID
agm005657654
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
644.10
ų
Cell a
6.9089
Å
Cell b
9.7877
Å
Cell c
9.7877
Å
α angle
84.69
°
β angle
99.00
°
γ angle
99.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Sb2Cl3
Cd
8.00 · 44.4%
Sb
4.00 · 22.2%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.6373
eV/atom
Corrected total energy
-42.8718
eV
Raw total energy
-42.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
6.0841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_738_spg15

Decomposition

CdSb Cd CdCl2

Computed at

2023-06-26 21:09:33.754593

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: agm005657654).

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 agm005657654
data_agm005657654
_cell_length_a     6.90892
_cell_length_b     9.78770
_cell_length_c     9.78770
_cell_angle_alpha  84.69122
_cell_angle_beta   99.00061
_cell_angle_gamma  99.00061
_cell_volume       644.09615
_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 0.61865 0.19587 0.02367 1.00000
  Cd2 Cd 0.88135 0.97633 0.80413 1.00000
  Cd3 Cd 0.38135 0.80413 0.97633 1.00000
  Cd4 Cd 0.11865 0.02367 0.19587 1.00000
  Cd5 Cd 0.92973 0.35782 0.34665 1.00000
  Cd6 Cd 0.57027 0.65335 0.64218 1.00000
  Cd7 Cd 0.07027 0.64218 0.65335 1.00000
  Cd8 Cd 0.42973 0.34665 0.35782 1.00000
  Sb1 Sb 0.63269 0.44481 0.13093 1.00000
  Sb2 Sb 0.86731 0.86907 0.55519 1.00000
  Sb3 Sb 0.36731 0.55519 0.86907 1.00000
  Sb4 Sb 0.13269 0.13093 0.44481 1.00000
  Cl1 Cl 0.00329 0.18023 0.95906 1.00000
  Cl2 Cl 0.49671 0.04094 0.81977 1.00000
  Cl3 Cl 0.99671 0.81977 0.04094 1.00000
  Cl4 Cl 0.50329 0.95906 0.18023 1.00000
  Cl5 Cl 0.75000 0.42628 0.57372 1.00000
  Cl6 Cl 0.25000 0.57372 0.42628 1.00000
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