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Ag3HgBr8

Alexandria ALEX

Alex-ID: agm006005201 · Space group: Cm (#8)

Basic Information

Formula
Ag3HgBr8
Alex-ID
agm006005201
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
439.66
ų
Cell a
5.4223
Å
Cell b
11.3367
Å
Cell c
7.8615
Å
α angle
103.35
°
β angle
110.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3HgBr8
Ag
3.00 · 25.0%
Hg
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-0.1990
eV/atom
Corrected total energy
-24.6855
eV
Raw total energy
-24.6855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
3.0587
Total magnetisation
0.9554
μB

Additional Information

Prototype ID

AB3C8_261_spg8

Decomposition

HgBr2 Br AgBr

Computed at

2023-09-07 19:02:02.757293

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: agm006005201).

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 agm006005201
data_agm006005201
_cell_length_a     5.42234
_cell_length_b     11.33674
_cell_length_c     7.86147
_cell_angle_alpha  103.35422
_cell_angle_beta   110.17378
_cell_angle_gamma  90.00001
_cell_volume       439.66319
_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 0.39828 0.28581 0.79656 1.00000
  Ag2 Ag 0.69113 0.23072 0.38226 1.00000
  Ag3 Ag 0.61037 0.76012 0.22074 1.00000
  Hg1 Hg 0.31915 0.75490 0.63831 1.00000
  Br1 Br 0.43415 0.61185 0.86830 1.00000
  Br2 Br 0.39315 0.99714 0.78629 1.00000
  Br3 Br 0.87889 0.27914 0.75777 1.00000
  Br4 Br 0.21855 0.23863 0.43710 1.00000
  Br5 Br 0.76431 0.68320 0.52862 1.00000
  Br6 Br 0.12949 0.76320 0.25897 1.00000
  Br7 Br 0.57379 0.37407 0.14759 1.00000
  Br8 Br 0.58703 0.99089 0.17406 1.00000
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