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Cd2AsCl

Alexandria ALEX

Alex-ID: agm074395385 · Space group: P6_2 (#171)

Alexandria Database API

Basic Information

Formula
Cd2AsCl
Alex-ID
agm074395385
Elements
3
Sites
12
Space group
P6_2 (#171)
Crystal system
hexagonal
Volume
510.44
ų
Cell a
7.9948
Å
Cell b
7.9948
Å
Cell c
9.2215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2AsCl
Cd
6.00 · 50.0%
As
3.00 · 25.0%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.5403
eV/atom
Corrected total energy
-29.7352
eV
Raw total energy
-29.7352
eV

Electronic Structure

Indirect band gap
1.4741
eV
Direct band gap
1.4741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7341_spg154

Decomposition

Cd4As2Cl3 Cd3As2 Cd

Computed at

2025-02-23 04:27:41

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: agm074395385).

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 agm074395385
data_agm074395385
_cell_length_a     7.99481
_cell_length_b     7.99481
_cell_length_c     9.22145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       510.44127
_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 0.26492 0.79649 0.38553 1.00000
  Cd2 Cd 0.20351 0.46843 0.05220 1.00000
  Cd3 Cd 0.53157 0.73508 0.71887 1.00000
  Cd4 Cd 0.73508 0.20351 0.38553 1.00000
  Cd5 Cd 0.79649 0.53157 0.05220 1.00000
  Cd6 Cd 0.46843 0.26492 0.71887 1.00000
  As1 As 0.50000 0.50000 0.92190 1.00000
  As2 As 0.50000 0.00000 0.58856 1.00000
  As3 As 0.00000 0.50000 0.25523 1.00000
  Cl1 Cl 0.50000 0.50000 0.49792 1.00000
  Cl2 Cl 0.50000 0.00000 0.16459 1.00000
  Cl3 Cl 0.00000 0.50000 0.83125 1.00000
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