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HgBiI2

Alexandria ALEX

Alex-ID: agm005707408 · Space group: C2/m (#12)

Basic Information

Formula
HgBiI2
Alex-ID
agm005707408
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.32
ų
Cell a
4.1979
Å
Cell b
5.3536
Å
Cell c
20.1546
Å
α angle
116.55
°
β angle
89.97
°
γ angle
113.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBiI2
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2120
eV/atom
Formation energy
-0.0968
eV/atom
Corrected total energy
-15.4590
eV
Raw total energy
-15.4590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
4.2472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9199_spg12

Decomposition

BiI3 Hg Bi

Computed at

2023-07-12 04:38:45.921521

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: agm005707408).

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 agm005707408
data_agm005707408
_cell_length_a     4.19787
_cell_length_b     5.35358
_cell_length_c     20.15462
_cell_angle_alpha  116.55323
_cell_angle_beta   89.97165
_cell_angle_gamma  113.05572
_cell_volume       364.32441
_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 0.88760 0.77642 0.26855 1.00000
  Hg2 Hg 0.11240 0.22358 0.73145 1.00000
  Bi1 Bi 0.11119 0.22343 0.21280 1.00000
  Bi2 Bi 0.88881 0.77657 0.78720 1.00000
  I1 I 0.60425 0.20879 0.91221 1.00000
  I2 I 0.39575 0.79121 0.08779 1.00000
  I3 I 0.38634 0.77406 0.38557 1.00000
  I4 I 0.61366 0.22594 0.61443 1.00000
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