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K3(HgAu)4

Alexandria ALEX

Alex-ID: agm005707425 · Space group: Immm (#71)

Basic Information

Formula
K3(HgAu)4
Alex-ID
agm005707425
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.94
ų
Cell a
4.7828
Å
Cell b
4.5855
Å
Cell c
15.2795
Å
α angle
81.44
°
β angle
80.73
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(HgAu)4
K
3.00 · 27.3%
Hg
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.2241
eV/atom
Corrected total energy
-20.3246
eV
Raw total energy
-20.3246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4576
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

KAu2 KHg2Au

Computed at

2023-06-29 20:28:03.612579

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: agm005707425).

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 agm005707425
data_agm005707425
_cell_length_a     4.78284
_cell_length_b     4.58550
_cell_length_c     15.27950
_cell_angle_alpha  81.43914
_cell_angle_beta   80.72511
_cell_angle_gamma  90.00866
_cell_volume       326.93987
_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 0.64571 0.14859 0.70489 1.00000
  K2 K 0.35426 0.85145 0.29511 1.00000
  K3 K 0.99998 0.99999 0.00000 1.00000
  Hg1 Hg 0.09516 0.59976 0.80719 1.00000
  Hg2 Hg 0.24990 0.24991 0.49969 1.00000
  Hg3 Hg 0.75008 0.75014 0.50031 1.00000
  Hg4 Hg 0.90481 0.40025 0.19281 1.00000
  Au1 Au 0.54231 0.54944 0.90763 1.00000
  Au2 Au 0.45766 0.45057 0.09237 1.00000
  Au3 Au 0.81212 0.31127 0.38066 1.00000
  Au4 Au 0.18786 0.68877 0.61934 1.00000
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