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HgBi3H2

Alexandria ALEX

Alex-ID: agm005696165 · Space group: P-1 (#2)

Basic Information

Formula
HgBi3H2
Alex-ID
agm005696165
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.30
ų
Cell a
7.7088
Å
Cell b
11.0967
Å
Cell c
6.8723
Å
α angle
59.22
°
β angle
119.55
°
γ angle
74.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi3H2
Hg
2.00 · 16.7%
Bi
6.00 · 50.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
0.2166
eV/atom
Corrected total energy
-34.3673
eV
Raw total energy
-34.3673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
2.4382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1758_spg2

Decomposition

Hg Bi HgH4

Computed at

2023-07-09 23:53:04.433741

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: agm005696165).

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 agm005696165
data_agm005696165
_cell_length_a     7.70879
_cell_length_b     11.09672
_cell_length_c     6.87232
_cell_angle_alpha  59.21811
_cell_angle_beta   119.55204
_cell_angle_gamma  74.24411
_cell_volume       313.29672
_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 0.20035 0.16296 0.85684 1.00000
  Hg2 Hg 0.79965 0.83704 0.14316 1.00000
  Bi1 Bi 0.37339 0.63832 0.05651 1.00000
  Bi2 Bi 0.62661 0.36168 0.94349 1.00000
  Bi3 Bi 0.84704 0.01214 0.65895 1.00000
  Bi4 Bi 0.26975 0.37304 0.43359 1.00000
  Bi5 Bi 0.73025 0.62696 0.56641 1.00000
  Bi6 Bi 0.15296 0.98786 0.34105 1.00000
  H1 H 0.95567 0.59824 0.20313 1.00000
  H2 H 0.36244 0.01661 0.57083 1.00000
  H3 H 0.63756 0.98339 0.42917 1.00000
  H4 H 0.04433 0.40176 0.79687 1.00000
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