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KH(Au3S)2

Alexandria ALEX

Alex-ID: agm007657354 · Space group: P1 (#1)

Basic Information

Formula
KH(Au3S)2
Alex-ID
agm007657354
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.43
ų
Cell a
5.1694
Å
Cell b
5.1730
Å
Cell c
9.7534
Å
α angle
77.78
°
β angle
69.64
°
γ angle
64.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KH(Au3S)2
K
1.00 · 10.0%
H
1.00 · 10.0%
Au
6.00 · 60.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
-0.2270
eV/atom
Corrected total energy
-34.5305
eV
Raw total energy
-33.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1902
eV
DOS at Fermi level
1.1581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

K4Au6S5 HAuS H2S Au

Computed at

2024-07-10 01:49:09.471991

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: agm007657354).

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 agm007657354
data_agm007657354
_cell_length_a     5.16943
_cell_length_b     5.17297
_cell_length_c     9.75336
_cell_angle_alpha  77.77711
_cell_angle_beta   69.63677
_cell_angle_gamma  64.11633
_cell_volume       219.43461
_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 0.51556 0.97681 0.50055 1.00000
  H1 H 0.80589 0.24865 0.99954 1.00000
  Au1 Au 0.69467 0.66984 0.18291 1.00000
  Au2 Au 0.13792 0.91417 0.13257 1.00000
  Au3 Au 0.44949 0.28403 0.12530 1.00000
  Au4 Au 0.55962 0.69065 0.87111 1.00000
  Au5 Au 0.93244 0.98955 0.87195 1.00000
  Au6 Au 0.36235 0.28554 0.81640 1.00000
  S1 S 0.99460 0.27195 0.31085 1.00000
  S2 S 0.04747 0.66881 0.68881 1.00000
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