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CdAg2(ICl)2

Alexandria ALEX

Alex-ID: agm004545003 · Space group: C2/m (#12)

Basic Information

Formula
CdAg2(ICl)2
Alex-ID
agm004545003
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.34
ų
Cell a
4.3172
Å
Cell b
8.4213
Å
Cell c
7.4856
Å
α angle
51.68
°
β angle
73.24
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2(ICl)2
Cd
1.00 · 14.3%
Ag
2.00 · 28.6%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.6672
eV/atom
Corrected total energy
-16.9041
eV
Raw total energy
-16.9041
eV

Electronic Structure

Indirect band gap
1.4187
eV
Direct band gap
1.5927
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_159_spg12

Decomposition

AgI CdCl2

Computed at

2022-06-22 01:56:21.019390

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: agm004545003).

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 agm004545003
data_agm004545003
_cell_length_a     4.31718
_cell_length_b     8.42135
_cell_length_c     7.48558
_cell_angle_alpha  51.67506
_cell_angle_beta   73.23980
_cell_angle_gamma  75.14796
_cell_volume       203.34245
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.24592 0.24891 0.25926 1.00000
  Ag2 Ag 0.75408 0.75109 0.74074 1.00000
  I1 I 0.60653 0.16466 0.62227 1.00000
  I2 I 0.39347 0.83534 0.37773 1.00000
  Cl1 Cl 0.15028 0.66213 0.03732 1.00000
  Cl2 Cl 0.84972 0.33787 0.96268 1.00000
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