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K2Y3Cu5S8

Alexandria ALEX

Alex-ID: agm009489642 · Space group: Cm (#8)

Basic Information

Formula
K2Y3Cu5S8
Alex-ID
agm009489642
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
370.70
ų
Cell a
7.1744
Å
Cell b
7.1744
Å
Cell c
14.5481
Å
α angle
70.31
°
β angle
70.31
°
γ angle
31.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Y3Cu5S8
K
2.00 · 11.1%
Y
3.00 · 16.7%
Cu
5.00 · 27.8%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.4868
eV/atom
Corrected total energy
-102.1758
eV
Raw total energy
-96.8681
eV

Electronic Structure

Indirect band gap
1.1339
eV
Direct band gap
1.3360
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

KY2CuS4 Cu3S2 KCu3S2 Cu

Computed at

2024-04-11 02:00:39.996876

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: agm009489642).

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 agm009489642
data_agm009489642
_cell_length_a     7.17436
_cell_length_b     7.17436
_cell_length_c     14.54806
_cell_angle_alpha  70.30672
_cell_angle_beta   70.30672
_cell_angle_gamma  31.90990
_cell_volume       370.70292
_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 0.01325 0.01325 0.99248 1.00000
  K2 K 0.36089 0.36089 0.42111 1.00000
  Y1 Y 0.03335 0.03335 0.59059 1.00000
  Y2 Y 0.33396 0.33396 0.82449 1.00000
  Y3 Y 0.20177 0.20177 0.21341 1.00000
  Cu1 Cu 0.72706 0.72706 0.03168 1.00000
  Cu2 Cu 0.64942 0.64942 0.40492 1.00000
  Cu3 Cu 0.98350 0.98350 0.21870 1.00000
  Cu4 Cu 0.78287 0.78287 0.66679 1.00000
  Cu5 Cu 0.58389 0.58389 0.74951 1.00000
  S1 S 0.57302 0.57302 0.16581 1.00000
  S2 S 0.31697 0.31697 0.01620 1.00000
  S3 S 0.69293 0.69293 0.84468 1.00000
  S4 S 0.80763 0.80763 0.26611 1.00000
  S5 S 0.05849 0.05849 0.39749 1.00000
  S6 S 0.67524 0.67524 0.56748 1.00000
  S7 S 0.38079 0.38079 0.62594 1.00000
  S8 S 0.98679 0.98679 0.78914 1.00000
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