K2(Hg3Au)3

Alexandria ALEX

Alex-ID: agm005628811 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

K2(Hg3Au)3

Alex-ID

agm005628811

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

733.86

Å³

Cell a

8.7545

Cell b

8.7545

Cell c

12.1864

α angle

90.01

β angle

110.72

γ angle

120.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2(Hg3Au)3

4.00 · 14.3%

18.00 · 64.3%

6.00 · 21.4%

Energy & Stability

Energy above hull

0.0337

eV/atom

Formation energy

-0.1063

eV/atom

Corrected total energy

-33.5473

Raw total energy

-33.5473

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.8634

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

KHg2Au KAu5 Hg

Computed at

2023-06-14 06:17:52.781860

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: agm005628811).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005628811
data_agm005628811
_cell_length_a     8.75452
_cell_length_b     8.75452
_cell_length_c     12.18643
_cell_angle_alpha  90.00797
_cell_angle_beta   110.71683
_cell_angle_gamma  120.48955
_cell_volume       733.86407
_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 0.33439 0.24764 0.75151 1.00000
  K2 K 0.66561 0.75236 0.24849 1.00000
  K3 K 0.99613 0.58288 0.74849 1.00000
  K4 K 0.00387 0.41712 0.25151 1.00000
  Hg1 Hg 0.45483 0.91809 0.74848 1.00000
  Hg2 Hg 0.54517 0.08191 0.25152 1.00000
  Hg3 Hg 0.66960 0.70634 0.75152 1.00000
  Hg4 Hg 0.33040 0.29366 0.24848 1.00000
  Hg5 Hg 0.44296 0.63514 0.92202 1.00000
  Hg6 Hg 0.55704 0.36486 0.07798 1.00000
  Hg7 Hg 0.21311 0.52094 0.57798 1.00000
  Hg8 Hg 0.78689 0.47906 0.42202 1.00000
  Hg9 Hg 0.87603 0.12603 0.75000 1.00000
  Hg10 Hg 0.12397 0.87397 0.25000 1.00000
  Hg11 Hg 0.13140 0.97992 0.93860 1.00000
  Hg12 Hg 0.86860 0.02008 0.06140 1.00000
  Hg13 Hg 0.54132 0.19280 0.56140 1.00000
  Hg14 Hg 0.45868 0.80720 0.43860 1.00000
  Hg15 Hg 0.88611 0.85654 0.57275 1.00000
  Hg16 Hg 0.11389 0.14346 0.42725 1.00000
  Hg17 Hg 0.78379 0.31336 0.92725 1.00000
  Hg18 Hg 0.21621 0.68664 0.07275 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.83780 0.16959 0.50082 1.00000
  Au4 Au 0.16220 0.83041 0.49918 1.00000
  Au5 Au 0.16877 0.33698 0.99918 1.00000
  Au6 Au 0.83123 0.66302 0.00082 1.00000

Get direct link