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Ag2HgBr6

Alexandria ALEX

Alex-ID: agm005678282 · Space group: C2/c (#15)

Basic Information

Formula
Ag2HgBr6
Alex-ID
agm005678282
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
685.35
ų
Cell a
7.2241
Å
Cell b
10.4603
Å
Cell c
10.4603
Å
α angle
63.85
°
β angle
102.69
°
γ angle
102.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HgBr6
Ag
4.00 · 22.2%
Hg
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-36.6730
eV
Raw total energy
-36.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1055
eV
DOS at Fermi level
11.7484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1881_spg15

Decomposition

HgBr2 Br AgBr

Computed at

2023-07-06 16:18:10.298200

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: agm005678282).

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 agm005678282
data_agm005678282
_cell_length_a     7.22407
_cell_length_b     10.46031
_cell_length_c     10.46031
_cell_angle_alpha  63.84733
_cell_angle_beta   102.68982
_cell_angle_gamma  102.68981
_cell_volume       685.34510
_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
  Ag1 Ag 0.48831 0.43608 0.20270 1.00000
  Ag2 Ag 0.01169 0.79730 0.56392 1.00000
  Ag3 Ag 0.51169 0.56392 0.79730 1.00000
  Ag4 Ag 0.98831 0.20270 0.43608 1.00000
  Hg1 Hg 0.25000 0.98325 0.01675 1.00000
  Hg2 Hg 0.75000 0.01675 0.98325 1.00000
  Br1 Br 0.73228 0.33974 0.43377 1.00000
  Br2 Br 0.76772 0.56623 0.66026 1.00000
  Br3 Br 0.26772 0.66026 0.56623 1.00000
  Br4 Br 0.23228 0.43377 0.33974 1.00000
  Br5 Br 0.20425 0.04390 0.41517 1.00000
  Br6 Br 0.29575 0.58483 0.95610 1.00000
  Br7 Br 0.79575 0.95610 0.58483 1.00000
  Br8 Br 0.70425 0.41517 0.04390 1.00000
  Br9 Br 0.06193 0.21100 0.94447 1.00000
  Br10 Br 0.43807 0.05553 0.78900 1.00000
  Br11 Br 0.93807 0.78900 0.05553 1.00000
  Br12 Br 0.56193 0.94447 0.21100 1.00000
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