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KCd2S9

Alexandria ALEX

Alex-ID: agm101696331 · Space group: P1 (#1)

Basic Information

Formula
KCd2S9
Alex-ID
agm101696331
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
351.50
ų
Cell a
4.3187
Å
Cell b
9.2631
Å
Cell c
10.4351
Å
α angle
121.84
°
β angle
82.36
°
γ angle
94.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd2S9
K
1.00 · 8.3%
Cd
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.7304
eV/atom
Corrected total energy
-48.8606
eV
Raw total energy
-42.8894
eV

Electronic Structure

Indirect band gap
0.3900
eV
Direct band gap
0.5590
eV
DOS at Fermi level
0.0214
Total magnetisation
1.0149
μB

Additional Information

Prototype ID

AB2C9_927_spg1

Decomposition

KS5 CdS18 CdS

Computed at

2025-05-21 11:49:52

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: agm101696331).

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 agm101696331
data_agm101696331
_cell_length_a     4.31872
_cell_length_b     9.26308
_cell_length_c     10.43511
_cell_angle_alpha  121.83759
_cell_angle_beta   82.36241
_cell_angle_gamma  94.15146
_cell_volume       351.49836
_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 0.04957 0.96251 0.85133 1.00000
  Cd1 Cd 0.94830 0.41922 0.66886 1.00000
  Cd2 Cd 0.27156 0.54673 0.36434 1.00000
  S1 S 0.52118 0.31028 0.92782 1.00000
  S2 S 0.83446 0.19387 0.73330 1.00000
  S3 S 0.99790 0.28483 0.37508 1.00000
  S4 S 0.28041 0.08277 0.31827 1.00000
  S5 S 0.39553 0.93859 0.09910 1.00000
  S6 S 0.73087 0.35680 0.11271 1.00000
  S7 S 0.58857 0.69128 0.58766 1.00000
  S8 S 0.92661 0.60417 0.21995 1.00000
  S9 S 0.45506 0.60895 0.74159 1.00000
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