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ZnCd3Ga2(AgS4)2

Alexandria ALEX

Alex-ID: agm010745822 · Space group: P1 (#1)

Basic Information

Formula
ZnCd3Ga2(AgS4)2
Alex-ID
agm010745822
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
372.65
ų
Cell a
6.6161
Å
Cell b
6.9048
Å
Cell c
8.1573
Å
α angle
90.21
°
β angle
89.98
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCd3Ga2(AgS4)2
Zn
1.00 · 6.3%
Cd
3.00 · 18.8%
Ga
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.9204
eV/atom
Corrected total energy
-63.5563
eV
Raw total energy
-58.2486
eV

Electronic Structure

Indirect band gap
1.1474
eV
Direct band gap
1.1474
eV
DOS at Fermi level
-0.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

GaAgS2 Cd2GaAgS4 ZnS

Computed at

2025-03-07 20:12:17

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: agm010745822).

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 agm010745822
data_agm010745822
_cell_length_a     6.61611
_cell_length_b     6.90479
_cell_length_c     8.15731
_cell_angle_alpha  90.20629
_cell_angle_beta   89.97793
_cell_angle_gamma  90.04027
_cell_volume       372.64668
_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
  Zn1 Zn 0.99849 0.17526 0.75181 1.00000
  Cd1 Cd 0.99764 0.17569 0.24693 1.00000
  Cd2 Cd 0.49409 0.83493 0.74886 1.00000
  Cd3 Cd 0.49496 0.82541 0.25296 1.00000
  Ga1 Ga 0.50181 0.32252 0.50523 1.00000
  Ga2 Ga 0.99683 0.67757 0.99415 1.00000
  Ag1 Ag 0.00249 0.65217 0.50652 1.00000
  Ag2 Ag 0.49146 0.33676 0.99383 1.00000
  S1 S 0.15123 0.30807 0.51498 1.00000
  S2 S 0.64989 0.67620 0.99823 1.00000
  S3 S 0.61344 0.63721 0.50251 1.00000
  S4 S 0.10588 0.35687 0.98453 1.00000
  S5 S 0.63946 0.17804 0.73388 1.00000
  S6 S 0.60906 0.17941 0.26527 1.00000
  S7 S 0.10708 0.84615 0.76607 1.00000
  S8 S 0.10861 0.81776 0.23424 1.00000
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