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KCu4AsS4

Alexandria ALEX

Alex-ID: agm005269254 · Space group: P2_1 (#4)

Basic Information

Formula
KCu4AsS4
Alex-ID
agm005269254
Elements
4
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
397.86
ų
Cell a
6.4404
Å
Cell b
6.5696
Å
Cell c
9.6534
Å
α angle
76.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCu4AsS4
K
2.00 · 10.0%
Cu
8.00 · 40.0%
As
2.00 · 10.0%
S
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-90.1820
eV
Raw total energy
-84.8744
eV

Electronic Structure

Indirect band gap
1.2970
eV
Direct band gap
1.3524
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_66_spg4

Decomposition

KCu3S2 Cu6As4S9 KAsS2

Computed at

2023-05-08 15:00:32.889474

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: agm005269254).

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 agm005269254
data_agm005269254
_cell_length_a     6.44042
_cell_length_b     6.56961
_cell_length_c     9.65339
_cell_angle_alpha  76.92494
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.85653
_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 0.97569 0.32856 0.13634 1.00000
  K2 K 0.47569 0.67144 0.86366 1.00000
  Cu1 Cu 0.82594 0.02235 0.51428 1.00000
  Cu2 Cu 0.61700 0.70586 0.45204 1.00000
  Cu3 Cu 0.32594 0.97765 0.48572 1.00000
  Cu4 Cu 0.11700 0.29414 0.54796 1.00000
  Cu5 Cu 0.46601 0.36404 0.38938 1.00000
  Cu6 Cu 0.96601 0.63596 0.61062 1.00000
  Cu7 Cu 0.09151 0.07798 0.87517 1.00000
  Cu8 Cu 0.59151 0.92202 0.12483 1.00000
  As1 As 0.61894 0.19839 0.74454 1.00000
  As2 As 0.11894 0.80161 0.25546 1.00000
  S1 S 0.59440 0.06031 0.34120 1.00000
  S2 S 0.41653 0.15299 0.94635 1.00000
  S3 S 0.09440 0.93969 0.65880 1.00000
  S4 S 0.88402 0.38664 0.80794 1.00000
  S5 S 0.91653 0.84701 0.05365 1.00000
  S6 S 0.41787 0.46208 0.60152 1.00000
  S7 S 0.38402 0.61336 0.19206 1.00000
  S8 S 0.91787 0.53792 0.39848 1.00000
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