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Hg3Au2Br7

Alexandria ALEX

Alex-ID: agm101469747 · Space group: P1 (#1)

Basic Information

Formula
Hg3Au2Br7
Alex-ID
agm101469747
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
476.54
ų
Cell a
8.5846
Å
Cell b
7.5999
Å
Cell c
10.3862
Å
α angle
62.74
°
β angle
60.17
°
γ angle
57.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Au2Br7
Hg
3.00 · 25.0%
Au
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-21.9796
eV
Raw total energy
-21.9796
eV

Electronic Structure

Indirect band gap
0.1017
eV
Direct band gap
0.3661
eV
DOS at Fermi level
2.4662
Total magnetisation
0.9432
μB

Additional Information

Prototype ID

A2B3C7_868_spg1

Decomposition

AuBr HgBr2 Au

Computed at

2025-05-18 14:19:54

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: agm101469747).

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 agm101469747
data_agm101469747
_cell_length_a     8.58459
_cell_length_b     7.59991
_cell_length_c     10.38624
_cell_angle_alpha  62.74424
_cell_angle_beta   60.16575
_cell_angle_gamma  57.02762
_cell_volume       476.54062
_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 0.83963 0.96103 0.08101 1.00000
  Hg2 Hg 0.20178 0.32830 0.44938 1.00000
  Hg3 Hg 0.93774 0.16774 0.58115 1.00000
  Au1 Au 0.33440 0.41782 0.00620 1.00000
  Au2 Au 0.82170 0.72657 0.91337 1.00000
  Br1 Br 0.46197 0.44360 0.37903 1.00000
  Br2 Br 0.67263 0.00616 0.71582 1.00000
  Br3 Br 0.22392 0.81629 0.85817 1.00000
  Br4 Br 0.70418 0.36850 0.89820 1.00000
  Br5 Br 0.89451 0.80357 0.33842 1.00000
  Br6 Br 0.42544 0.03852 0.18343 1.00000
  Br7 Br 0.98210 0.42191 0.09581 1.00000
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