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K2Hg12Au7

Alexandria ALEX

Alex-ID: agm005674493 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Hg12Au7
Alex-ID
agm005674493
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
532.51
ų
Cell a
4.5199
Å
Cell b
11.6636
Å
Cell c
11.6636
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg12Au7
K
2.00 · 9.5%
Hg
12.00 · 57.1%
Au
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-30.3318
eV
Raw total energy
-30.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

KHg2Au KAu5 Hg

Computed at

2023-06-21 07:55:45.469589

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: agm005674493).

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 agm005674493
data_agm005674493
_cell_length_a     4.51991
_cell_length_b     11.66362
_cell_length_c     11.66359
_cell_angle_alpha  119.99992
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00001
_cell_volume       532.50802
_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 0.24706 0.33333 0.66667 1.00000
  K2 K 0.75294 0.66667 0.33333 1.00000
  Hg1 Hg 0.25679 0.62226 0.06647 1.00000
  Hg2 Hg 0.25679 0.44421 0.37774 1.00000
  Hg3 Hg 0.25679 0.93353 0.55579 1.00000
  Hg4 Hg 0.74321 0.37774 0.93353 1.00000
  Hg5 Hg 0.74321 0.55579 0.62226 1.00000
  Hg6 Hg 0.74321 0.06647 0.44421 1.00000
  Hg7 Hg 0.23596 0.12039 0.25609 1.00000
  Hg8 Hg 0.23596 0.13570 0.87961 1.00000
  Hg9 Hg 0.23596 0.74391 0.86430 1.00000
  Hg10 Hg 0.76404 0.87961 0.74391 1.00000
  Hg11 Hg 0.76404 0.86430 0.12039 1.00000
  Hg12 Hg 0.76404 0.25609 0.13570 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.24793 0.88465 0.29154 1.00000
  Au3 Au 0.24793 0.40689 0.11535 1.00000
  Au4 Au 0.24793 0.70846 0.59311 1.00000
  Au5 Au 0.75207 0.11535 0.70846 1.00000
  Au6 Au 0.75207 0.59311 0.88465 1.00000
  Au7 Au 0.75207 0.29154 0.40689 1.00000
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