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KCu2S3

Alexandria ALEX

Alex-ID: agm005689583 · Space group: Cmcm (#63)

Basic Information

Formula
KCu2S3
Alex-ID
agm005689583
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.21
ų
Cell a
5.3054
Å
Cell b
6.9434
Å
Cell c
7.8220
Å
α angle
116.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu2S3
K
2.00 · 16.7%
Cu
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.7652
eV/atom
Corrected total energy
-52.7914
eV
Raw total energy
-48.8106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
6.1143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1502_spg63

Decomposition

K(CuS)3 KS3

Computed at

2023-08-25 04:04:51.797037

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: agm005689583).

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 agm005689583
data_agm005689583
_cell_length_a     5.30544
_cell_length_b     6.94338
_cell_length_c     7.82202
_cell_angle_alpha  116.34888
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.20933
_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 0.75000 0.27193 0.54386 1.00000
  K2 K 0.25000 0.72807 0.45614 1.00000
  Cu1 Cu 0.50000 0.19110 1.00000 1.00000
  Cu2 Cu 0.50000 0.80890 0.00000 1.00000
  Cu3 Cu 0.00000 0.80890 0.00000 1.00000
  Cu4 Cu 0.00000 0.19110 1.00000 1.00000
  S1 S 0.25000 0.54234 0.78115 1.00000
  S2 S 0.75000 0.45766 0.21885 1.00000
  S3 S 0.75000 0.76119 0.21885 1.00000
  S4 S 0.25000 0.23881 0.78115 1.00000
  S5 S 0.25000 0.10184 0.20369 1.00000
  S6 S 0.75000 0.89816 0.79631 1.00000
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