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CdGa2I9

Alexandria ALEX

Alex-ID: agm101801422 · Space group: P1 (#1)

Basic Information

Formula
CdGa2I9
Alex-ID
agm101801422
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
612.74
ų
Cell a
4.0577
Å
Cell b
12.9845
Å
Cell c
13.1954
Å
α angle
118.18
°
β angle
90.89
°
γ angle
89.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdGa2I9
Cd
1.00 · 8.3%
Ga
2.00 · 16.7%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-25.5741
eV
Raw total energy
-25.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
5.5968
Total magnetisation
0.2653
μB

Additional Information

Prototype ID

AB2C9_663_spg1

Decomposition

GaI3 I CdI2

Computed at

2025-05-19 17:26:24

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: agm101801422).

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 agm101801422
data_agm101801422
_cell_length_a     4.05768
_cell_length_b     12.98448
_cell_length_c     13.19537
_cell_angle_alpha  118.18016
_cell_angle_beta   90.88852
_cell_angle_gamma  89.69406
_cell_volume       612.74056
_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 0.69924 0.00523 0.98084 1.00000
  Ga1 Ga 0.18216 0.31807 0.66181 1.00000
  Ga2 Ga 0.24358 0.68155 0.35724 1.00000
  I1 I 0.70815 0.08113 0.21736 1.00000
  I2 I 0.68284 0.16066 0.60542 1.00000
  I3 I 0.19186 0.44955 0.87504 1.00000
  I4 I 0.19377 0.11683 0.91631 1.00000
  I5 I 0.75073 0.73069 0.51105 1.00000
  I6 I 0.23877 0.46569 0.22039 1.00000
  I7 I 0.23669 0.82795 0.28313 1.00000
  I8 I 0.17781 0.39986 0.52319 1.00000
  I9 I 0.69441 0.76278 0.84822 1.00000
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