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Hg2GeBr6

Alexandria ALEX

Alex-ID: agm005676757 · Space group: P-31m (#162)

Basic Information

Formula
Hg2GeBr6
Alex-ID
agm005676757
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
302.49
ų
Cell a
6.8635
Å
Cell b
7.1338
Å
Cell c
7.1338
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2GeBr6
Hg
2.00 · 22.2%
Ge
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.4375
eV/atom
Corrected total energy
-19.3142
eV
Raw total energy
-19.3142
eV

Electronic Structure

Indirect band gap
1.5170
eV
Direct band gap
1.9194
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1511_spg162

Decomposition

GeBr4 HgBr

Computed at

2023-07-07 06:36:57.585771

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: agm005676757).

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 agm005676757
data_agm005676757
_cell_length_a     6.86349
_cell_length_b     7.13376
_cell_length_c     7.13376
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.49128
_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 0.50000 0.33333 0.66667 1.00000
  Hg2 Hg 0.50000 0.66667 0.33333 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.26707 0.66849 1.00000 1.00000
  Br2 Br 0.26707 0.33150 0.33151 1.00000
  Br3 Br 0.26707 0.00000 0.66850 1.00000
  Br4 Br 0.73293 0.33151 0.00000 1.00000
  Br5 Br 0.73293 0.66850 0.66849 1.00000
  Br6 Br 0.73293 1.00000 0.33150 1.00000
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