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Ag5(HgBr6)2

Alexandria ALEX

Alex-ID: agm005652604 · Space group: P-1 (#2)

Basic Information

Formula
Ag5(HgBr6)2
Alex-ID
agm005652604
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
626.11
ų
Cell a
8.0355
Å
Cell b
11.5212
Å
Cell c
10.5675
Å
α angle
114.95
°
β angle
134.94
°
γ angle
69.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(HgBr6)2
Ag
5.00 · 26.3%
Hg
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0339
eV/atom
Formation energy
-0.2803
eV/atom
Corrected total energy
-40.3789
eV
Raw total energy
-40.3789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_279_spg2

Decomposition

HgBr2 Br AgBr

Computed at

2023-06-23 05:24:40.237354

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: agm005652604).

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 agm005652604
data_agm005652604
_cell_length_a     8.03555
_cell_length_b     11.52124
_cell_length_c     10.56754
_cell_angle_alpha  114.94980
_cell_angle_beta   134.93661
_cell_angle_gamma  69.71794
_cell_volume       626.11275
_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 0.77752 0.51501 0.53611 1.00000
  Ag2 Ag 0.80533 0.85097 0.34047 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.19467 0.14903 0.65953 1.00000
  Ag5 Ag 0.22248 0.48499 0.46389 1.00000
  Hg1 Hg 0.32056 0.14624 0.10145 1.00000
  Hg2 Hg 0.67944 0.85376 0.89855 1.00000
  Br1 Br 0.04935 0.66463 0.91956 1.00000
  Br2 Br 0.89255 0.02722 0.29229 1.00000
  Br3 Br 0.37057 0.00163 0.25112 1.00000
  Br4 Br 0.86644 0.64599 0.42962 1.00000
  Br5 Br 0.33123 0.61669 0.36524 1.00000
  Br6 Br 0.39776 0.28853 0.01489 1.00000
  Br7 Br 0.60224 0.71147 0.98511 1.00000
  Br8 Br 0.13356 0.35401 0.57038 1.00000
  Br9 Br 0.66877 0.38331 0.63476 1.00000
  Br10 Br 0.10745 0.97278 0.70771 1.00000
  Br11 Br 0.62943 0.99837 0.74888 1.00000
  Br12 Br 0.95065 0.33537 0.08044 1.00000
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