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HgBi6Ir

Alexandria ALEX

Alex-ID: agm005803269 · Space group: C2/m (#12)

Basic Information

Formula
HgBi6Ir
Alex-ID
agm005803269
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.86
ų
Cell a
8.7674
Å
Cell b
8.7674
Å
Cell c
8.9222
Å
α angle
107.52
°
β angle
109.33
°
γ angle
110.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi6Ir
Hg
2.00 · 12.5%
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
0.0935
eV/atom
Corrected total energy
-63.5188
eV
Raw total energy
-63.5188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.9667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Hg Hg(Bi3Ir)4 Bi

Computed at

2023-07-24 22:03:02.850412

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: agm005803269).

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 agm005803269
data_agm005803269
_cell_length_a     8.76736
_cell_length_b     8.76736
_cell_length_c     8.92223
_cell_angle_alpha  107.52394
_cell_angle_beta   109.33247
_cell_angle_gamma  110.89641
_cell_volume       531.86111
_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 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.15002 0.62201 0.77202 1.00000
  Bi2 Bi 0.84998 0.37799 0.22798 1.00000
  Bi3 Bi 0.84477 0.68423 0.52901 1.00000
  Bi4 Bi 0.15523 0.31577 0.47099 1.00000
  Bi5 Bi 0.81336 0.14223 0.63778 1.00000
  Bi6 Bi 0.18664 0.85777 0.36222 1.00000
  Bi7 Bi 0.49555 0.82443 0.63778 1.00000
  Bi8 Bi 0.50445 0.17557 0.36222 1.00000
  Bi9 Bi 0.67567 0.81009 0.17074 1.00000
  Bi10 Bi 0.32433 0.18991 0.82926 1.00000
  Bi11 Bi 0.63935 0.50493 0.82926 1.00000
  Bi12 Bi 0.36065 0.49507 0.17074 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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