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Cd(Ga3Cl4)2

Alexandria ALEX

Alex-ID: agm071736077 · Space group: P-1 (#2)

Basic Information

Formula
Cd(Ga3Cl4)2
Alex-ID
agm071736077
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.01
ų
Cell a
5.9544
Å
Cell b
7.8148
Å
Cell c
9.4877
Å
α angle
87.48
°
β angle
84.58
°
γ angle
93.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Ga3Cl4)2
Cd
1.00 · 6.7%
Ga
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-1.0571
eV/atom
Corrected total energy
-44.9864
eV
Raw total energy
-44.9864
eV

Electronic Structure

Indirect band gap
0.6200
eV
Direct band gap
0.6920
eV
DOS at Fermi level
-0.1527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_654_spg2

Decomposition

GaCl2 Ga CdCl2

Computed at

2024-10-05 17:29:48.685245

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: agm071736077).

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 agm071736077
data_agm071736077
_cell_length_a     5.95438
_cell_length_b     7.81479
_cell_length_c     9.48766
_cell_angle_alpha  87.48366
_cell_angle_beta   84.58236
_cell_angle_gamma  93.75628
_cell_volume       438.00766
_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
  Ga1 Ga 0.70628 0.69104 0.29196 1.00000
  Ga2 Ga 0.66668 0.26943 0.56558 1.00000
  Ga3 Ga 0.15910 0.60168 0.66901 1.00000
  Ga4 Ga 0.29372 0.30896 0.70804 1.00000
  Ga5 Ga 0.33332 0.73057 0.43442 1.00000
  Ga6 Ga 0.84090 0.39832 0.33099 1.00000
  Cl1 Cl 0.21268 0.75810 0.86579 1.00000
  Cl2 Cl 0.78732 0.24190 0.13421 1.00000
  Cl3 Cl 0.76002 0.56809 0.66667 1.00000
  Cl4 Cl 0.66405 0.78424 0.05834 1.00000
  Cl5 Cl 0.94440 0.11713 0.69486 1.00000
  Cl6 Cl 0.23998 0.43191 0.33333 1.00000
  Cl7 Cl 0.33595 0.21576 0.94166 1.00000
  Cl8 Cl 0.05560 0.88287 0.30514 1.00000
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