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CdSnAsCl

Alexandria ALEX

Alex-ID: agm005192017 · Space group: P3m1 (#156)

Basic Information

Formula
CdSnAsCl
Alex-ID
agm005192017
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
129.50
ų
Cell a
4.1197
Å
Cell b
4.1206
Å
Cell c
8.8080
Å
α angle
90.10
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnAsCl
Cd
1.00 · 25.0%
Sn
1.00 · 25.0%
As
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-0.5193
eV/atom
Corrected total energy
-12.9072
eV
Raw total energy
-12.9072
eV

Electronic Structure

Indirect band gap
1.1008
eV
Direct band gap
1.1008
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_123_spg156

Decomposition

CdSnAs2 CdCl2 Sn

Computed at

2022-08-07 12:58:04.849025

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: agm005192017).

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 agm005192017
data_agm005192017
_cell_length_a     4.11965
_cell_length_b     4.12057
_cell_length_c     8.80798
_cell_angle_alpha  90.09719
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99267
_cell_volume       129.49576
_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 0.04227 0.08454 0.50229 1.00000
  Sn1 Sn 0.70728 0.41456 0.05743 1.00000
  As1 As 0.04093 0.08185 0.20973 1.00000
  Cl1 Cl 0.37572 0.75145 0.64750 1.00000
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