Navigation

HEAS Data Platform · Materials Science Database

HgBi

Alexandria ALEX

Alex-ID: agm004466730 · Space group: Pmmn (#59)

Basic Information

Formula
HgBi
Alex-ID
agm004466730
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
361.96
ų
Cell a
4.3412
Å
Cell b
6.1927
Å
Cell c
13.4638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi
Hg
6.00 · 50.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-24.0090
eV
Raw total energy
-24.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2171_spg129

Decomposition

Bi Hg

Computed at

2022-05-30 06:25:00.150454

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: agm004466730).

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 agm004466730
data_agm004466730
_cell_length_a     4.34124
_cell_length_b     6.19266
_cell_length_c     13.46380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.95842
_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 0.00000 0.96928 0.66667 1.00000
  Hg2 Hg 0.50000 0.03072 0.83333 1.00000
  Hg3 Hg 0.50000 0.03072 0.16667 1.00000
  Hg4 Hg 0.00000 0.96928 0.33333 1.00000
  Hg5 Hg 0.00000 0.96937 0.00000 1.00000
  Hg6 Hg 0.50000 0.03063 0.50000 1.00000
  Bi1 Bi 0.00000 0.59232 0.83333 1.00000
  Bi2 Bi 0.50000 0.40768 0.66667 1.00000
  Bi3 Bi 0.50000 0.40768 0.33333 1.00000
  Bi4 Bi 0.00000 0.59232 0.16667 1.00000
  Bi5 Bi 0.00000 0.59222 0.50000 1.00000
  Bi6 Bi 0.50000 0.40778 0.00000 1.00000
Get direct link