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Hg3Bi5I

Alexandria ALEX

Alex-ID: agm072391371 · Space group: P1 (#1)

Basic Information

Formula
Hg3Bi5I
Alex-ID
agm072391371
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.66
ų
Cell a
5.6083
Å
Cell b
8.2260
Å
Cell c
7.1190
Å
α angle
89.30
°
β angle
89.49
°
γ angle
93.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Bi5I
Hg
3.00 · 33.3%
Bi
5.00 · 55.6%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-21.3826
eV
Raw total energy
-21.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1683
eV
DOS at Fermi level
1.8195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1206_spg1

Decomposition

BiI3 Hg Bi

Computed at

2024-09-24 12:46:57.503445

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: agm072391371).

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 agm072391371
data_agm072391371
_cell_length_a     5.60826
_cell_length_b     8.22603
_cell_length_c     7.11898
_cell_angle_alpha  89.30182
_cell_angle_beta   89.49217
_cell_angle_gamma  93.81681
_cell_volume       327.65642
_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 0.86127 0.51145 0.41136 1.00000
  Hg2 Hg 0.39148 0.37162 0.62234 1.00000
  Hg3 Hg 0.96727 0.11538 0.56876 1.00000
  Bi1 Bi 0.47374 0.04059 0.44079 1.00000
  Bi2 Bi 0.31975 0.61821 0.16345 1.00000
  Bi3 Bi 0.94785 0.43110 0.91075 1.00000
  Bi4 Bi 0.47773 0.26589 0.09011 1.00000
  Bi5 Bi 0.60292 0.68833 0.78402 1.00000
  I1 I 0.95800 0.95744 0.00843 1.00000
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