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Hg(Bi3Ir)4

Alexandria ALEX

Alex-ID: agm099435786 · Space group: P1 (#1)

Basic Information

Formula
Hg(Bi3Ir)4
Alex-ID
agm099435786
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
535.16
ų
Cell a
6.8255
Å
Cell b
8.8450
Å
Cell c
9.1730
Å
α angle
104.59
°
β angle
91.63
°
γ angle
87.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Bi3Ir)4
Hg
1.00 · 5.9%
Bi
12.00 · 70.6%
Ir
4.00 · 23.5%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
0.1247
eV/atom
Corrected total energy
-80.2572
eV
Raw total energy
-80.2572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0441
eV
DOS at Fermi level
9.2627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_878_spg1

Decomposition

Hg(Bi3Ir)4

Computed at

2025-04-22 06:07:11

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: agm099435786).

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 agm099435786
data_agm099435786
_cell_length_a     6.82553
_cell_length_b     8.84497
_cell_length_c     9.17298
_cell_angle_alpha  104.58906
_cell_angle_beta   91.62770
_cell_angle_gamma  87.07306
_cell_volume       535.16359
_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 0.37846 0.67465 0.69947 1.00000
  Bi1 Bi 0.54704 0.00533 0.71651 1.00000
  Bi2 Bi 0.43839 0.96631 0.31538 1.00000
  Bi3 Bi 0.06720 0.47087 0.77554 1.00000
  Bi4 Bi 0.19570 0.39514 0.14640 1.00000
  Bi5 Bi 0.63700 0.80572 0.00410 1.00000
  Bi6 Bi 0.46548 0.62637 0.36773 1.00000
  Bi7 Bi 0.67892 0.36809 0.01849 1.00000
  Bi8 Bi 0.69981 0.38461 0.56200 1.00000
  Bi9 Bi 0.12123 0.84694 0.98668 1.00000
  Bi10 Bi 0.95798 0.76548 0.36547 1.00000
  Bi11 Bi 0.04372 0.10343 0.72343 1.00000
  Bi12 Bi 0.92118 0.14926 0.25747 1.00000
  Ir1 Ir 0.81762 0.05948 0.94882 1.00000
  Ir2 Ir 0.76432 0.05411 0.49157 1.00000
  Ir3 Ir 0.93912 0.60777 0.06259 1.00000
  Ir4 Ir 0.82684 0.46646 0.30834 1.00000
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