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Hg2IrBr8

Alexandria ALEX

Alex-ID: agm005884792 · Space group: C2/m (#12)

Basic Information

Formula
Hg2IrBr8
Alex-ID
agm005884792
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.67
ų
Cell a
6.8747
Å
Cell b
8.5598
Å
Cell c
8.5598
Å
α angle
53.08
°
β angle
93.68
°
γ angle
93.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2IrBr8
Hg
2.00 · 18.2%
Ir
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.2816
eV/atom
Corrected total energy
-26.0638
eV
Raw total energy
-26.0638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
5.6201
Total magnetisation
1.0845
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

HgBr2 IrBr3 Br

Computed at

2023-09-24 22:36:24

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: agm005884792).

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 agm005884792
data_agm005884792
_cell_length_a     6.87465
_cell_length_b     8.55981
_cell_length_c     8.55977
_cell_angle_alpha  53.08174
_cell_angle_beta   93.68279
_cell_angle_gamma  93.68289
_cell_volume       401.66981
_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 0.61785 0.17054 0.17053 1.00000
  Hg2 Hg 0.38215 0.82946 0.82947 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.21914 0.71519 0.16929 1.00000
  Br2 Br 0.78086 0.83071 0.28481 1.00000
  Br3 Br 0.19041 0.14347 0.14347 1.00000
  Br4 Br 0.80959 0.85653 0.85653 1.00000
  Br5 Br 0.21914 0.16929 0.71519 1.00000
  Br6 Br 0.78086 0.28481 0.83071 1.00000
  Br7 Br 0.59703 0.33398 0.33398 1.00000
  Br8 Br 0.40297 0.66602 0.66602 1.00000
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