Navigation

HEAS Data Platform · Materials Science Database

K6CdS4

Alexandria ALEX

Alex-ID: agm006044648 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
K6CdS4
Alex-ID
agm006044648
Elements
3
Sites
22
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
680.98
ų
Cell a
7.7507
Å
Cell b
10.0723
Å
Cell c
10.0723
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CdS4
K
12.00 · 54.5%
Cd
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2971
eV/atom
Corrected total energy
-76.6283
eV
Raw total energy
-71.3206
eV

Electronic Structure

Indirect band gap
2.0579
eV
Direct band gap
2.0579
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_8_spg186

Decomposition

K6CdS4

Computed at

2023-10-08 22:55:17

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: agm006044648).

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 agm006044648
data_agm006044648
_cell_length_a     7.75069
_cell_length_b     10.07234
_cell_length_c     10.07234
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       680.97566
_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 0.45901 0.70483 0.85241 1.00000
  K2 K 0.45901 0.14759 0.29517 1.00000
  K3 K 0.45901 0.14759 0.85241 1.00000
  K4 K 0.95901 0.29517 0.14759 1.00000
  K5 K 0.95901 0.85241 0.70483 1.00000
  K6 K 0.95901 0.85241 0.14759 1.00000
  K7 K 0.63076 0.93969 0.46985 1.00000
  K8 K 0.63076 0.53015 0.06031 1.00000
  K9 K 0.63076 0.53015 0.46985 1.00000
  K10 K 0.13076 0.06031 0.53015 1.00000
  K11 K 0.13076 0.46985 0.93969 1.00000
  K12 K 0.13076 0.46985 0.53015 1.00000
  Cd1 Cd 0.75032 0.33333 0.66667 1.00000
  Cd2 Cd 0.25032 0.66667 0.33333 1.00000
  S1 S 0.41289 0.33333 0.66667 1.00000
  S2 S 0.91289 0.66667 0.33333 1.00000
  S3 S 0.85327 0.61777 0.80889 1.00000
  S4 S 0.85327 0.19111 0.38223 1.00000
  S5 S 0.85327 0.19111 0.80889 1.00000
  S6 S 0.35327 0.38223 0.19111 1.00000
  S7 S 0.35327 0.80889 0.61777 1.00000
  S8 S 0.35327 0.80889 0.19111 1.00000
Get direct link