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KLiAsS3

Alexandria ALEX

Alex-ID: agm005026164 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KLiAsS3
Alex-ID
agm005026164
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.29
ų
Cell a
6.5892
Å
Cell b
6.7650
Å
Cell c
7.1597
Å
α angle
118.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiAsS3
K
2.00 · 16.7%
Li
2.00 · 16.7%
As
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-1.0039
eV/atom
Corrected total energy
-52.1428
eV
Raw total energy
-48.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_528_spg63

Decomposition

KLi2AsS4 KAsS2

Computed at

2022-07-06 01:30:17.970007

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: agm005026164).

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 agm005026164
data_agm005026164
_cell_length_a     6.58920
_cell_length_b     6.76504
_cell_length_c     7.15974
_cell_angle_alpha  118.19259
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.29109
_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 0.23408 0.46816 1.00000
  K2 K 0.25000 0.76592 0.53184 1.00000
  Li1 Li 0.25000 0.08023 0.16045 1.00000
  Li2 Li 0.75000 0.91977 0.83955 1.00000
  As1 As 0.25000 0.45136 0.90272 1.00000
  As2 As 0.75000 0.54864 0.09728 1.00000
  S1 S 0.25000 0.27661 0.55323 1.00000
  S2 S 0.00000 0.24388 1.00000 1.00000
  S3 S 0.50000 0.75612 0.00000 1.00000
  S4 S 0.50000 0.24388 1.00000 1.00000
  S5 S 0.00000 0.75612 0.00000 1.00000
  S6 S 0.75000 0.72339 0.44677 1.00000
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