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CdAsCl2

Alexandria ALEX

Alex-ID: agm002813670 · Space group: I4_1/amd (#141)

Basic Information

Formula
CdAsCl2
Alex-ID
agm002813670
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
278.50
ų
Cell a
10.2141
Å
Cell b
10.2141
Å
Cell c
7.7000
Å
α angle
48.45
°
β angle
48.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAsCl2
As
2.00 · 25.0%
Cl
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6158
eV/atom
Formation energy
-0.4955
eV/atom
Corrected total energy
-20.1259
eV
Raw total energy
-20.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

As CdCl2

Computed at

2016-01-13 12:31:14

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: agm002813670).

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 agm002813670
data_agm002813670
_cell_length_a     10.21411
_cell_length_b     10.21411
_cell_length_c     7.70001
_cell_angle_alpha  48.45155
_cell_angle_beta   48.45155
_cell_angle_gamma  90.00000
_cell_volume       278.50134
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.37531 0.12500 0.25000 1.00000
  Cl2 Cl 0.37469 0.62500 0.25000 1.00000
  Cl3 Cl 0.37500 0.62469 0.75000 1.00000
  Cl4 Cl 0.87500 0.62531 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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