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KHg10Au3

Alexandria ALEX

Alex-ID: agm005836733 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
KHg10Au3
Alex-ID
agm005836733
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
796.75
ų
Cell a
10.4059
Å
Cell b
10.4059
Å
Cell c
10.4059
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHg10Au3
K
2.00 · 7.1%
Hg
20.00 · 71.4%
Au
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-28.6097
eV
Raw total energy
-28.6097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

KHg2Au KAu5 Hg

Computed at

2023-07-19 09:46:39.750735

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: agm005836733).

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 agm005836733
data_agm005836733
_cell_length_a     10.40587
_cell_length_b     10.40586
_cell_length_c     10.40586
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00001
_cell_volume       796.74511
_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 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.34977 1.00000
  Hg2 Hg 0.00000 0.34977 1.00000 1.00000
  Hg3 Hg 0.34977 1.00000 1.00000 1.00000
  Hg4 Hg 0.65023 0.34977 0.00000 1.00000
  Hg5 Hg 0.38864 0.38864 0.38864 1.00000
  Hg6 Hg 0.16593 0.61136 0.61136 1.00000
  Hg7 Hg 0.38864 0.83407 0.38864 1.00000
  Hg8 Hg 0.65023 0.00000 0.34977 1.00000
  Hg9 Hg 0.38864 0.38864 0.83407 1.00000
  Hg10 Hg 0.83407 0.38864 0.38864 1.00000
  Hg11 Hg 0.61136 0.61136 0.16593 1.00000
  Hg12 Hg 0.00000 0.00000 0.65023 1.00000
  Hg13 Hg 0.34977 0.65023 1.00000 1.00000
  Hg14 Hg 1.00000 0.65023 0.34977 1.00000
  Hg15 Hg 0.00000 0.34977 0.65023 1.00000
  Hg16 Hg 0.65023 0.00000 0.00000 1.00000
  Hg17 Hg 0.61136 0.61136 0.61136 1.00000
  Hg18 Hg 1.00000 0.65023 0.00000 1.00000
  Hg19 Hg 0.61136 0.16593 0.61136 1.00000
  Hg20 Hg 0.34977 1.00000 0.65023 1.00000
  Au1 Au 0.74324 0.74323 0.25676 1.00000
  Au2 Au 0.74324 0.25676 0.74323 1.00000
  Au3 Au 0.25676 0.74324 0.74324 1.00000
  Au4 Au 0.25676 0.25677 0.74324 1.00000
  Au5 Au 0.74324 0.25676 0.25676 1.00000
  Au6 Au 0.25676 0.74324 0.25677 1.00000
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