K6Hg3Au2S
Alexandria ALEXAlex-ID: agm071151925 · Space group: P4_332 (#212)
Basic Information
Formula
K6Hg3Au2S
Alex-ID
agm071151925
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,395.86
ų
Cell a
13.3810
Å
Cell b
13.3810
Å
Cell c
13.3810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Hg3Au2S
K
24.00 · 50.0%
Hg
12.00 · 25.0%
Au
8.00 · 16.7%
S
4.00 · 8.3%
Energy & Stability
Energy above hull
0.3198
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-83.7233
eV
Raw total energy
-81.0695
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
30.7857
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_640_spg212
Decomposition
K2S K2HgAu KHg2 KAu
Computed at
2024-08-18 15:38:23.158149
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: agm071151925).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071151925
data_agm071151925
_cell_length_a 13.38096
_cell_length_b 13.38096
_cell_length_c 13.38096
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2395.86250
_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 0.29616 0.64287 0.56749 1.00000
K2 K 0.20384 0.35713 0.06749 1.00000
K3 K 0.70384 0.14287 0.93251 1.00000
K4 K 0.79616 0.85713 0.43251 1.00000
K5 K 0.56749 0.29616 0.64287 1.00000
K6 K 0.06749 0.20384 0.35713 1.00000
K7 K 0.93251 0.70384 0.14287 1.00000
K8 K 0.43251 0.79616 0.85713 1.00000
K9 K 0.64287 0.56749 0.29616 1.00000
K10 K 0.35713 0.06749 0.20384 1.00000
K11 K 0.14287 0.93251 0.70384 1.00000
K12 K 0.85713 0.43251 0.79616 1.00000
K13 K 0.89287 0.04616 0.18251 1.00000
K14 K 0.60713 0.95384 0.68251 1.00000
K15 K 0.39287 0.45384 0.81749 1.00000
K16 K 0.10713 0.54616 0.31749 1.00000
K17 K 0.54616 0.31749 0.10713 1.00000
K18 K 0.45384 0.81749 0.39287 1.00000
K19 K 0.95384 0.68251 0.60713 1.00000
K20 K 0.04616 0.18251 0.89287 1.00000
K21 K 0.81749 0.39287 0.45384 1.00000
K22 K 0.31749 0.10713 0.54616 1.00000
K23 K 0.18251 0.89287 0.04616 1.00000
K24 K 0.68251 0.60713 0.95384 1.00000
Hg1 Hg 0.62500 0.53335 0.71665 1.00000
Hg2 Hg 0.87500 0.46665 0.21665 1.00000
Hg3 Hg 0.37500 0.03335 0.78335 1.00000
Hg4 Hg 0.12500 0.96665 0.28335 1.00000
Hg5 Hg 0.71665 0.62500 0.53335 1.00000
Hg6 Hg 0.21665 0.87500 0.46665 1.00000
Hg7 Hg 0.78335 0.37500 0.03335 1.00000
Hg8 Hg 0.28335 0.12500 0.96665 1.00000
Hg9 Hg 0.53335 0.71665 0.62500 1.00000
Hg10 Hg 0.46665 0.21665 0.87500 1.00000
Hg11 Hg 0.03335 0.78335 0.37500 1.00000
Hg12 Hg 0.96665 0.28335 0.12500 1.00000
Au1 Au 0.51425 0.51425 0.51425 1.00000
Au2 Au 0.98575 0.48575 0.01425 1.00000
Au3 Au 0.48575 0.01425 0.98575 1.00000
Au4 Au 0.01425 0.98575 0.48575 1.00000
Au5 Au 0.76425 0.26425 0.23575 1.00000
Au6 Au 0.73575 0.73575 0.73575 1.00000
Au7 Au 0.26425 0.23575 0.76425 1.00000
Au8 Au 0.23575 0.76425 0.26425 1.00000
S1 S 0.12500 0.12500 0.12500 1.00000
S2 S 0.37500 0.87500 0.62500 1.00000
S3 S 0.87500 0.62500 0.37500 1.00000
S4 S 0.62500 0.37500 0.87500 1.00000
