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Hg6BiI8

Alexandria ALEX

Alex-ID: agm072268635 · Space group: P-1 (#2)

Basic Information

Formula
Hg6BiI8
Alex-ID
agm072268635
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
648.08
ų
Cell a
7.7096
Å
Cell b
7.8210
Å
Cell c
12.9503
Å
α angle
116.44
°
β angle
110.68
°
γ angle
87.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6BiI8
Hg
6.00 · 40.0%
Bi
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.1655
eV/atom
Corrected total energy
-20.9298
eV
Raw total energy
-20.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_745_spg2

Decomposition

BiI3 Hg HgI

Computed at

2024-10-06 13:58:24.827038

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: agm072268635).

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 agm072268635
data_agm072268635
_cell_length_a     7.70961
_cell_length_b     7.82095
_cell_length_c     12.95028
_cell_angle_alpha  116.43570
_cell_angle_beta   110.68099
_cell_angle_gamma  87.51424
_cell_volume       648.07995
_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 0.31027 0.33069 0.83302 1.00000
  Hg2 Hg 0.61935 0.90742 0.63136 1.00000
  Hg3 Hg 0.26486 0.80067 0.42165 1.00000
  Hg4 Hg 0.68973 0.66931 0.16698 1.00000
  Hg5 Hg 0.38065 0.09258 0.36864 1.00000
  Hg6 Hg 0.73514 0.19933 0.57835 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  I1 I 0.14933 0.96870 0.79964 1.00000
  I2 I 0.85067 0.03130 0.20036 1.00000
  I3 I 0.30788 0.32986 0.22245 1.00000
  I4 I 0.12798 0.33294 0.60231 1.00000
  I5 I 0.71291 0.30382 0.95713 1.00000
  I6 I 0.69212 0.67014 0.77755 1.00000
  I7 I 0.87202 0.66706 0.39769 1.00000
  I8 I 0.28709 0.69618 0.04287 1.00000
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