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K6Hg3Au

Alexandria ALEX

Alex-ID: agm005991042 · Space group: P2_1/m (#11)

Basic Information

Formula
K6Hg3Au
Alex-ID
agm005991042
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
889.57
ų
Cell a
4.7990
Å
Cell b
12.7978
Å
Cell c
15.6754
Å
α angle
112.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Hg3Au
K
12.00 · 60.0%
Hg
6.00 · 30.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-25.5468
eV
Raw total energy
-25.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
8.1478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_323_spg11

Decomposition

K2HgAu K3Hg K5Hg3

Computed at

2023-09-15 22:50:37

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: agm005991042).

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 agm005991042
data_agm005991042
_cell_length_a     4.79899
_cell_length_b     12.79783
_cell_length_c     15.67543
_cell_angle_alpha  112.48141
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       889.56890
_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 0.75000 0.49086 0.62408 1.00000
  K2 K 0.25000 0.50914 0.37592 1.00000
  K3 K 0.75000 0.84392 0.10925 1.00000
  K4 K 0.25000 0.15608 0.89075 1.00000
  K5 K 0.75000 0.42085 0.09641 1.00000
  K6 K 0.25000 0.57915 0.90359 1.00000
  K7 K 0.75000 0.75351 0.33163 1.00000
  K8 K 0.25000 0.24649 0.66837 1.00000
  K9 K 0.75000 0.08060 0.41551 1.00000
  K10 K 0.25000 0.91940 0.58449 1.00000
  K11 K 0.75000 0.85215 0.78707 1.00000
  K12 K 0.25000 0.14785 0.21293 1.00000
  Hg1 Hg 0.75000 0.34225 0.84441 1.00000
  Hg2 Hg 0.25000 0.65775 0.15559 1.00000
  Hg3 Hg 0.75000 0.70094 0.53544 1.00000
  Hg4 Hg 0.25000 0.29906 0.46456 1.00000
  Hg5 Hg 0.75000 0.08176 0.02874 1.00000
  Hg6 Hg 0.25000 0.91824 0.97126 1.00000
  Au1 Au 0.75000 0.09899 0.72457 1.00000
  Au2 Au 0.25000 0.90101 0.27543 1.00000
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