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KAuS2

Alexandria ALEX

Alex-ID: agm005669725 · Space group: Cmcm (#63)

Basic Information

Formula
KAuS2
Alex-ID
agm005669725
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.77
ų
Cell a
5.4465
Å
Cell b
7.0603
Å
Cell c
7.3317
Å
α angle
90.00
°
β angle
111.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAuS2
K
2.00 · 25.0%
Au
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.8918
eV/atom
Corrected total energy
-32.4036
eV
Raw total energy
-29.7497
eV

Electronic Structure

Indirect band gap
0.8685
eV
Direct band gap
1.2494
eV
DOS at Fermi level
-0.0346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9268_spg63

Decomposition

K3AuS13 KAuS K4Au6S5

Computed at

2023-07-13 14:41:16.093208

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: agm005669725).

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 agm005669725
data_agm005669725
_cell_length_a     5.44652
_cell_length_b     7.06033
_cell_length_c     7.33174
_cell_angle_alpha  90.00000
_cell_angle_beta   111.80410
_cell_angle_gamma  90.00000
_cell_volume       261.76662
_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 0.67863 0.75000 0.35727 1.00000
  K2 K 0.32137 0.25000 0.64273 1.00000
  Au1 Au 0.00211 0.25000 0.00423 1.00000
  Au2 Au 0.99789 0.75000 0.99577 1.00000
  S1 S 0.11681 0.50336 0.23362 1.00000
  S2 S 0.88319 0.49664 0.76638 1.00000
  S3 S 0.11681 0.99664 0.23362 1.00000
  S4 S 0.88319 0.00336 0.76638 1.00000
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