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Hg4Bi8Ir

Alexandria ALEX

Alex-ID: agm097789433 · Space group: P1 (#1)

Basic Information

Formula
Hg4Bi8Ir
Alex-ID
agm097789433
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
385.33
ų
Cell a
5.6251
Å
Cell b
8.7217
Å
Cell c
8.8677
Å
α angle
62.40
°
β angle
88.16
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Bi8Ir
Hg
4.00 · 30.8%
Bi
8.00 · 61.5%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1109
eV/atom
Formation energy
0.0993
eV/atom
Corrected total energy
-40.0621
eV
Raw total energy
-40.0621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Hg Hg(Bi3Ir)4 Bi

Computed at

2025-06-16 04:14:38

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: agm097789433).

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 agm097789433
data_agm097789433
_cell_length_a     5.62514
_cell_length_b     8.72170
_cell_length_c     8.86766
_cell_angle_alpha  62.40365
_cell_angle_beta   88.15608
_cell_angle_gamma  89.74772
_cell_volume       385.33288
_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 0.99899 0.95987 0.05484 1.00000
  Hg2 Hg 0.11216 0.50799 0.02929 1.00000
  Hg3 Hg 0.96291 0.56884 0.44146 1.00000
  Hg4 Hg 0.91682 0.97510 0.45451 1.00000
  Bi1 Bi 0.65494 0.22392 0.12689 1.00000
  Bi2 Bi 0.62376 0.64462 0.14130 1.00000
  Bi3 Bi 0.69436 0.62039 0.74487 1.00000
  Bi4 Bi 0.74242 0.17186 0.67185 1.00000
  Bi5 Bi 0.38623 0.83132 0.36029 1.00000
  Bi6 Bi 0.31284 0.28119 0.39827 1.00000
  Bi7 Bi 0.28761 0.33178 0.80003 1.00000
  Bi8 Bi 0.30890 0.88508 0.77358 1.00000
  Ir1 Ir 0.49804 0.99799 0.00282 1.00000
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