Navigation

HEAS Data Platform · Materials Science Database

In3Hg5Br3

Alexandria ALEX

Alex-ID: agm005679957 · Space group: P-62m (#189)

Basic Information

Formula
In3Hg5Br3
Alex-ID
agm005679957
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
426.32
ų
Cell a
5.6142
Å
Cell b
9.3639
Å
Cell c
9.3639
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Hg5Br3
In
3.00 · 27.3%
Hg
5.00 · 45.5%
Br
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-17.5846
eV
Raw total energy
-17.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0993
eV
DOS at Fermi level
1.8468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

Hg InBr

Computed at

2023-06-22 22:37:11.918669

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: agm005679957).

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 agm005679957
data_agm005679957
_cell_length_a     5.61415
_cell_length_b     9.36393
_cell_length_c     9.36394
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       426.31582
_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
  In1 In 0.50000 0.68553 0.68553 1.00000
  In2 In 0.50000 1.00000 0.31447 1.00000
  In3 In 0.50000 0.31447 0.00000 1.00000
  Hg1 Hg 0.50000 0.33333 0.66667 1.00000
  Hg2 Hg 0.50000 0.66667 0.33333 1.00000
  Hg3 Hg 0.50000 0.32587 0.32587 1.00000
  Hg4 Hg 0.50000 1.00000 0.67413 1.00000
  Hg5 Hg 0.50000 0.67413 0.00000 1.00000
  Br1 Br 0.00000 0.59645 0.59645 1.00000
  Br2 Br 0.00000 0.40355 0.00000 1.00000
  Br3 Br 1.00000 1.00000 0.40355 1.00000
Get direct link