Hg3BiI9

Alexandria ALEX

Alex-ID: agm006011981 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Hg3BiI9

Alex-ID

agm006011981

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,279.92

Å³

Cell a

10.6618

Cell b

11.6291

Cell c

12.8145

α angle

75.19

β angle

65.42

γ angle

62.72

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hg3BiI9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0541

eV/atom

Formation energy

-0.2796

eV/atom

Corrected total energy

-45.0994

Raw total energy

-45.0994

Electronic Structure

Indirect band gap

1.7426

Direct band gap

1.7745

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

HgI2 BiI3

Computed at

2023-08-11 14:19:00.298167

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: agm006011981).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006011981
data_agm006011981
_cell_length_a     10.66184
_cell_length_b     11.62907
_cell_length_c     12.81450
_cell_angle_alpha  75.18944
_cell_angle_beta   65.41726
_cell_angle_gamma  62.71520
_cell_volume       1279.92262
_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 0.80845 0.56481 0.67382 1.00000
  Hg2 Hg 0.95293 0.06481 0.17382 1.00000
  Hg3 Hg 0.00171 0.94154 0.82689 1.00000
  Hg4 Hg 0.22986 0.44154 0.32689 1.00000
  Hg5 Hg 0.59030 0.24477 0.73359 1.00000
  Hg6 Hg 0.43135 0.74477 0.23359 1.00000
  Bi1 Bi 0.01124 0.50891 0.00846 1.00000
  Bi2 Bi 0.47139 0.00891 0.50846 1.00000
  I1 I 0.31569 0.17094 0.32827 1.00000
  I2 I 0.18510 0.67094 0.82827 1.00000
  I3 I 0.35720 0.27944 0.94536 1.00000
  I4 I 0.41800 0.77944 0.44536 1.00000
  I5 I 0.16952 0.10248 0.70873 1.00000
  I6 I 0.01927 0.60248 0.20873 1.00000
  I7 I 0.72382 0.75098 0.04671 1.00000
  I8 I 0.47849 0.25098 0.54671 1.00000
  I9 I 0.82067 0.92351 0.37798 1.00000
  I10 I 0.87784 0.42351 0.87798 1.00000
  I11 I 0.54928 0.80230 0.71356 1.00000
  I12 I 0.93486 0.30230 0.21356 1.00000
  I13 I 0.49932 0.48387 0.20274 1.00000
  I14 I 0.81406 0.98387 0.70274 1.00000
  I15 I 0.74226 0.40426 0.58264 1.00000
  I16 I 0.27084 0.90426 0.08264 1.00000
  I17 I 0.80066 0.07970 0.02909 1.00000
  I18 I 0.09055 0.57970 0.52909 1.00000

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