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K2Cd(AgS)4

Alexandria ALEX

Alex-ID: agm020166645 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
K2Cd(AgS)4
Alex-ID
agm020166645
Elements
4
Sites
22
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
572.80
ų
Cell a
9.8385
Å
Cell b
9.8385
Å
Cell c
9.8385
Å
α angle
136.25
°
β angle
116.03
°
γ angle
80.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd(AgS)4
K
4.00 · 18.2%
Cd
2.00 · 9.1%
Ag
8.00 · 36.4%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-78.8996
eV
Raw total energy
-73.5919
eV

Electronic Structure

Indirect band gap
1.9301
eV
Direct band gap
1.9677
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_19_spg72

Decomposition

KAgS KAg5S3 CdS

Computed at

2024-10-02 08:13:13.946015

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: agm020166645).

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 agm020166645
data_agm020166645
_cell_length_a     9.83854
_cell_length_b     9.83854
_cell_length_c     9.83854
_cell_angle_alpha  136.25389
_cell_angle_beta   116.03317
_cell_angle_gamma  80.71751
_cell_volume       572.80225
_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
  K1 K 0.65751 0.85620 0.51371 1.00000
  K2 K 0.84249 0.35620 0.19869 1.00000
  K3 K 0.15751 0.64380 0.80131 1.00000
  K4 K 0.34249 0.14380 0.48629 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.35229 0.35229 0.00000 1.00000
  Ag2 Ag 0.64771 0.64771 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.85229 0.85229 0.00000 1.00000
  Ag5 Ag 0.14771 0.14771 0.00000 1.00000
  Ag6 Ag 0.00000 0.50000 0.00000 1.00000
  Ag7 Ag 0.00000 0.00000 0.50000 1.00000
  Ag8 Ag 0.50000 0.50000 0.50000 1.00000
  S1 S 0.26538 0.65846 0.18096 1.00000
  S2 S 0.97750 0.15846 0.39308 1.00000
  S3 S 0.52250 0.91558 0.18096 1.00000
  S4 S 0.73462 0.34154 0.81904 1.00000
  S5 S 0.02250 0.84154 0.60692 1.00000
  S6 S 0.76538 0.58442 0.60692 1.00000
  S7 S 0.23462 0.41558 0.39308 1.00000
  S8 S 0.47750 0.08442 0.81904 1.00000
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