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Hg2Se2BrO6

Alexandria ALEX

Alex-ID: agm004574682 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Hg2Se2BrO6
Alex-ID
agm004574682
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.87
ų
Cell a
5.9806
Å
Cell b
5.7646
Å
Cell c
7.8440
Å
α angle
97.43
°
β angle
76.66
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Se2BrO6
Hg
2.00 · 18.2%
Se
2.00 · 18.2%
Br
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.8340
eV/atom
Corrected total energy
-48.2989
eV
Raw total energy
-44.0851
eV

Electronic Structure

Indirect band gap
0.3987
eV
Direct band gap
0.6770
eV
DOS at Fermi level
-0.1031
Total magnetisation
1.0070
μB

Additional Information

Prototype ID

AB2C2D6_853_spg2

Decomposition

Hg3Se3O10 HgBr2 SeO2

Computed at

2022-06-24 20:43:04.883931

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: agm004574682).

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 agm004574682
data_agm004574682
_cell_length_a     5.98059
_cell_length_b     5.76458
_cell_length_c     7.84403
_cell_angle_alpha  97.42745
_cell_angle_beta   76.65719
_cell_angle_gamma  60.30510
_cell_volume       218.87444
_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 0.69395 0.37889 0.62567 1.00000
  Hg2 Hg 0.30605 0.62111 0.37433 1.00000
  Se1 Se 0.00406 0.72388 0.83442 1.00000
  Se2 Se 0.99594 0.27612 0.16558 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  O1 O 0.32177 0.62094 0.85567 1.00000
  O2 O 0.97648 0.57970 0.24191 1.00000
  O3 O 0.00402 0.85605 0.64576 1.00000
  O4 O 0.02352 0.42030 0.75809 1.00000
  O5 O 0.99598 0.14395 0.35424 1.00000
  O6 O 0.67823 0.37906 0.14433 1.00000
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