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Cd(GaSe2)2

Alexandria ALEX

Alex-ID: agm005487319 · Space group: I-4m2 (#119)

Basic Information

Formula
Cd(GaSe2)2
Alex-ID
agm005487319
Elements
3
Sites
7
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
165.99
ų
Cell a
6.6281
Å
Cell b
6.6281
Å
Cell c
6.6281
Å
α angle
130.18
°
β angle
130.18
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(GaSe2)2
Cd
1.00 · 14.3%
Ga
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3085
eV/atom
Formation energy
-0.3132
eV/atom
Corrected total energy
-23.1372
eV
Raw total energy
-23.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9580
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Cd(GaSe2)2

Computed at

2023-03-17 23:11:16.790513

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: agm005487319).

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 agm005487319
data_agm005487319
_cell_length_a     6.62813
_cell_length_b     6.62813
_cell_length_c     6.62813
_cell_angle_alpha  130.17598
_cell_angle_beta   130.17598
_cell_angle_gamma  73.12560
_cell_volume       165.99298
_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 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.23104 0.23104 0.00000 1.00000
  Se2 Se 0.51973 0.01973 0.50000 1.00000
  Se3 Se 0.76896 0.76896 0.00000 1.00000
  Se4 Se 0.98027 0.48027 0.50000 1.00000
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