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GaHg3SbSeBr4

Alexandria ALEX

Alex-ID: agm010951673 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
GaHg3SbSeBr4
Alex-ID
agm010951673
Elements
5
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
703.22
ų
Cell a
7.8067
Å
Cell b
7.8067
Å
Cell c
13.3239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHg3SbSeBr4
Ga
2.00 · 10.0%
Hg
6.00 · 30.0%
Sb
2.00 · 10.0%
Se
2.00 · 10.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5045
eV/atom
Corrected total energy
-46.9223
eV
Raw total energy
-46.9223
eV

Electronic Structure

Indirect band gap
2.2579
eV
Direct band gap
2.3554
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E4_8_spg186

Decomposition

GaHg3SbSeBr4

Computed at

2024-12-05 05:21:52

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: agm010951673).

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 agm010951673
data_agm010951673
_cell_length_a     7.80666
_cell_length_b     7.80666
_cell_length_c     13.32386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       703.22064
_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
  Ga1 Ga 0.00000 0.00000 0.26925 1.00000
  Ga2 Ga 0.00000 0.00000 0.76925 1.00000
  Hg1 Hg 0.50048 0.00096 0.45942 1.00000
  Hg2 Hg 0.50048 0.49952 0.45942 1.00000
  Hg3 Hg 0.99904 0.49952 0.45942 1.00000
  Hg4 Hg 0.49952 0.99904 0.95942 1.00000
  Hg5 Hg 0.49952 0.50048 0.95942 1.00000
  Hg6 Hg 0.00096 0.50048 0.95942 1.00000
  Sb1 Sb 0.66667 0.33333 0.57374 1.00000
  Sb2 Sb 0.33333 0.66667 0.07374 1.00000
  Se1 Se 0.33333 0.66667 0.36235 1.00000
  Se2 Se 0.66667 0.33333 0.86235 1.00000
  Br1 Br 0.33268 0.16634 0.21558 1.00000
  Br2 Br 0.83366 0.66732 0.21558 1.00000
  Br3 Br 0.83366 0.16634 0.21558 1.00000
  Br4 Br 0.66732 0.83366 0.71558 1.00000
  Br5 Br 0.16634 0.33268 0.71558 1.00000
  Br6 Br 0.16634 0.83366 0.71558 1.00000
  Br7 Br 0.00000 0.00000 0.44829 1.00000
  Br8 Br 0.00000 0.00000 0.94829 1.00000
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