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Cd(GaI2)6

Alexandria ALEX

Alex-ID: agm006111214 · Space group: R-3 (#148)

Basic Information

Formula
Cd(GaI2)6
Alex-ID
agm006111214
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
888.08
ų
Cell a
10.4378
Å
Cell b
10.4378
Å
Cell c
10.4378
Å
α angle
109.07
°
β angle
109.07
°
γ angle
109.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(GaI2)6
Cd
1.00 · 5.3%
Ga
6.00 · 31.6%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.3262
eV/atom
Corrected total energy
-43.8981
eV
Raw total energy
-43.8981
eV

Electronic Structure

Indirect band gap
0.7538
eV
Direct band gap
0.7678
eV
DOS at Fermi level
-0.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_148_spg148

Decomposition

GaI2 Ga2I3 CdI2

Computed at

2023-09-03 14:37:33.315303

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: agm006111214).

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 agm006111214
data_agm006111214
_cell_length_a     10.43783
_cell_length_b     10.43781
_cell_length_c     10.43783
_cell_angle_alpha  109.07295
_cell_angle_beta   109.07302
_cell_angle_gamma  109.07270
_cell_volume       888.07873
_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 0.95318 0.15163 0.22650 1.00000
  Ga2 Ga 0.84837 0.77350 0.04682 1.00000
  Ga3 Ga 0.77350 0.04682 0.84837 1.00000
  Ga4 Ga 0.04682 0.84837 0.77350 1.00000
  Ga5 Ga 0.15163 0.22650 0.95318 1.00000
  Ga6 Ga 0.22650 0.95318 0.15163 1.00000
  I1 I 0.62414 0.50467 0.83921 1.00000
  I2 I 0.50467 0.83921 0.62414 1.00000
  I3 I 0.83921 0.62414 0.50467 1.00000
  I4 I 0.37586 0.49533 0.16079 1.00000
  I5 I 0.49533 0.16079 0.37586 1.00000
  I6 I 0.16079 0.37586 0.49533 1.00000
  I7 I 0.23367 0.08462 0.74683 1.00000
  I8 I 0.25317 0.76633 0.91538 1.00000
  I9 I 0.91538 0.25317 0.76633 1.00000
  I10 I 0.76633 0.91538 0.25317 1.00000
  I11 I 0.74683 0.23367 0.08462 1.00000
  I12 I 0.08462 0.74683 0.23367 1.00000
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