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Hg2AuBr6

Alexandria ALEX

Alex-ID: agm005684996 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg2AuBr6
Alex-ID
agm005684996
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
654.94
ų
Cell a
4.8546
Å
Cell b
12.2621
Å
Cell c
11.0024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2AuBr6
Hg
4.00 · 22.2%
Au
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.2895
eV/atom
Corrected total energy
-33.2838
eV
Raw total energy
-33.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0473
eV
DOS at Fermi level
6.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1889_spg14

Decomposition

AuBr AuBr3 HgBr2

Computed at

2023-07-06 16:06:31.861587

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: agm005684996).

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 agm005684996
data_agm005684996
_cell_length_a     4.85464
_cell_length_b     12.26206
_cell_length_c     11.00236
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.31072
_cell_volume       654.93757
_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 0.18372 0.49659 0.65904 1.00000
  Hg2 Hg 0.31628 0.00341 0.15904 1.00000
  Hg3 Hg 0.68372 0.99659 0.84096 1.00000
  Hg4 Hg 0.81628 0.50341 0.34096 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.13825 0.62989 0.17090 1.00000
  Br2 Br 0.25139 0.37237 0.47673 1.00000
  Br3 Br 0.25475 0.87074 0.33966 1.00000
  Br4 Br 0.24525 0.62926 0.83966 1.00000
  Br5 Br 0.24861 0.12763 0.97673 1.00000
  Br6 Br 0.36175 0.87011 0.67090 1.00000
  Br7 Br 0.86175 0.37011 0.82910 1.00000
  Br8 Br 0.74861 0.62763 0.52327 1.00000
  Br9 Br 0.74525 0.12926 0.66034 1.00000
  Br10 Br 0.75475 0.37074 0.16034 1.00000
  Br11 Br 0.75139 0.87237 0.02327 1.00000
  Br12 Br 0.63825 0.12989 0.32910 1.00000
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