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Hg7Au4

Alexandria ALEX

Alex-ID: agm009013368 · Space group: Immm (#71)

Basic Information

Formula
Hg7Au4
Alex-ID
agm009013368
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.38
ų
Cell a
9.3953
Å
Cell b
9.3953
Å
Cell c
9.3953
Å
α angle
160.63
°
β angle
105.81
°
γ angle
77.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg7Au4
Hg
7.00 · 63.6%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
0.0962
eV/atom
Corrected total energy
-14.5782
eV
Raw total energy
-14.5782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1278
eV
DOS at Fermi level
2.0169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_7_spg187

Decomposition

Au Hg

Computed at

2024-03-03 02:02:03.974105

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: agm009013368).

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 agm009013368
data_agm009013368
_cell_length_a     9.39530
_cell_length_b     9.39530
_cell_length_c     9.39530
_cell_angle_alpha  160.63494
_cell_angle_beta   105.81041
_cell_angle_gamma  77.53283
_cell_volume       262.38225
_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 0.85845 0.35845 0.50000 1.00000
  Hg2 Hg 0.14155 0.64155 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.85093 0.14283 0.70810 1.00000
  Hg5 Hg 0.56527 0.85717 0.70810 1.00000
  Hg6 Hg 0.14907 0.85717 0.29190 1.00000
  Hg7 Hg 0.43473 0.14283 0.29190 1.00000
  Au1 Au 0.30353 0.30353 0.00000 1.00000
  Au2 Au 0.69647 0.69647 0.00000 1.00000
  Au3 Au 0.12744 0.00000 0.12744 1.00000
  Au4 Au 0.87256 0.00000 0.87256 1.00000
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