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Cd2GaAg(SeS)2

Alexandria ALEX

Alex-ID: agm005222926 · Space group: Pm (#6)

Basic Information

Formula
Cd2GaAg(SeS)2
Alex-ID
agm005222926
Elements
5
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
209.83
ų
Cell a
4.1407
Å
Cell b
6.8876
Å
Cell c
7.3581
Å
α angle
89.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2GaAg(SeS)2
Cd
2.00 · 25.0%
Ga
1.00 · 12.5%
Ag
1.00 · 12.5%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.6311
eV/atom
Corrected total energy
-28.0123
eV
Raw total energy
-26.6854
eV

Electronic Structure

Indirect band gap
0.0552
eV
Direct band gap
0.0596
eV
DOS at Fermi level
0.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E2_9_spg6

Decomposition

CdSe GaAgS2

Computed at

2023-04-21 02:27:24.695057

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: agm005222926).

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 agm005222926
data_agm005222926
_cell_length_a     4.14069
_cell_length_b     6.88758
_cell_length_c     7.35815
_cell_angle_alpha  89.12029
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.82510
_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 0.50000 0.95415 0.82390 1.00000
  Cd2 Cd 0.50000 0.48815 0.16189 1.00000
  Ga1 Ga 0.00000 0.97972 0.33037 1.00000
  Ag1 Ag 0.00000 0.49269 0.68484 1.00000
  Se1 Se 0.00000 0.62848 0.34524 1.00000
  Se2 Se 0.00000 0.11132 0.63659 1.00000
  S1 S 0.50000 0.59441 0.84082 1.00000
  S2 S 0.50000 0.09607 0.17635 1.00000
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