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HgSeBr

Alexandria ALEX

Alex-ID: agm002018501 · Space group: P1 (#1)

Basic Information

Formula
HgSeBr
Alex-ID
agm002018501
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.02
ų
Cell a
5.8927
Å
Cell b
6.3078
Å
Cell c
6.4115
Å
α angle
119.21
°
β angle
90.68
°
γ angle
98.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSeBr
Hg
2.00 · 33.3%
Se
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-12.2339
eV
Raw total energy
-12.2339
eV

Electronic Structure

Indirect band gap
0.9607
eV
Direct band gap
1.2656
eV
DOS at Fermi level
-0.0045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2438_spg12

Decomposition

Hg3(SeBr)2 HgBr2 Se

Computed at

2021-11-13 05:57:03.002591

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: agm002018501).

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 agm002018501
data_agm002018501
_cell_length_a     5.89266
_cell_length_b     6.30778
_cell_length_c     6.41146
_cell_angle_alpha  119.20937
_cell_angle_beta   90.67885
_cell_angle_gamma  98.12688
_cell_volume       205.01625
_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 0.11905 0.05204 0.61960 1.00000
  Hg2 Hg 0.62991 0.03284 0.14890 1.00000
  Se1 Se 0.04909 0.22353 0.28339 1.00000
  Se2 Se 0.21353 0.84031 0.08876 1.00000
  Br1 Br 0.48526 0.34320 0.86155 1.00000
  Br2 Br 0.77243 0.73385 0.56014 1.00000
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