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Cd2Ga3Ag3Se8

Alexandria ALEX

Alex-ID: agm009338464 · Space group: P-4 (#81)

Basic Information

Formula
Cd2Ga3Ag3Se8
Alex-ID
agm009338464
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
427.00
ų
Cell a
6.0841
Å
Cell b
6.0841
Å
Cell c
11.5354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ga3Ag3Se8
Cd
2.00 · 12.5%
Ga
3.00 · 18.8%
Ag
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.4861
eV/atom
Corrected total energy
-55.1918
eV
Raw total energy
-55.1918
eV

Electronic Structure

Indirect band gap
0.2174
eV
Direct band gap
0.2174
eV
DOS at Fermi level
0.4884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D8_7_spg81

Decomposition

CdSe GaAgSe2

Computed at

2024-05-11 07:08:24.573645

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: agm009338464).

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 agm009338464
data_agm009338464
_cell_length_a     6.08415
_cell_length_b     6.08415
_cell_length_c     11.53535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.00259
_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 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.24142 1.00000
  Ga2 Ga 0.50000 0.00000 0.75858 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.24173 1.00000
  Ag2 Ag 0.00000 0.50000 0.75827 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.23692 0.73222 0.36242 1.00000
  Se2 Se 0.74799 0.22260 0.87972 1.00000
  Se3 Se 0.76308 0.26778 0.36242 1.00000
  Se4 Se 0.25201 0.77740 0.87972 1.00000
  Se5 Se 0.77740 0.74799 0.12028 1.00000
  Se6 Se 0.26778 0.23692 0.63758 1.00000
  Se7 Se 0.22260 0.25201 0.12028 1.00000
  Se8 Se 0.73222 0.76308 0.63758 1.00000
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