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Hg6As2Au

Alexandria ALEX

Alex-ID: agm097120796 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hg6As2Au
Alex-ID
agm097120796
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.46
ų
Cell a
5.7823
Å
Cell b
5.7823
Å
Cell c
8.5965
Å
α angle
94.45
°
β angle
85.55
°
γ angle
98.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6As2Au
Hg
6.00 · 66.7%
As
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
0.1150
eV/atom
Corrected total energy
-13.7073
eV
Raw total energy
-13.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

As2Au Hg

Computed at

2025-04-08 12:10:43

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: agm097120796).

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 agm097120796
data_agm097120796
_cell_length_a     5.78225
_cell_length_b     5.78225
_cell_length_c     8.59650
_cell_angle_alpha  94.44525
_cell_angle_beta   85.55475
_cell_angle_gamma  98.92739
_cell_volume       282.45691
_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
  Hg1 Hg 0.50647 0.49353 0.32021 1.00000
  Hg2 Hg 0.49353 0.50647 0.67979 1.00000
  Hg3 Hg 0.50000 0.00000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.50000 0.00000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  As1 As 0.93054 0.06946 0.37951 1.00000
  As2 As 0.06946 0.93054 0.62049 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
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