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HgBi

Alexandria ALEX

Alex-ID: agm004466729 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
HgBi
Alex-ID
agm004466729
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,114.85
ų
Cell a
9.7384
Å
Cell b
11.5161
Å
Cell c
9.9408
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgBi
Hg
16.00 · 50.0%
Bi
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
0.1640
eV/atom
Corrected total energy
-62.6207
eV
Raw total energy
-62.6207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.0888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

Bi Hg

Computed at

2022-05-30 07:19:24.870905

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: agm004466729).

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 agm004466729
data_agm004466729
_cell_length_a     9.73844
_cell_length_b     11.51608
_cell_length_c     9.94082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1114.84966
_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 0.14896 0.00000 0.00000 1.00000
  Hg2 Hg 0.85104 0.00000 0.00000 1.00000
  Hg3 Hg 0.10104 0.75000 0.25000 1.00000
  Hg4 Hg 0.39896 0.75000 0.25000 1.00000
  Hg5 Hg 0.14896 0.50000 0.50000 1.00000
  Hg6 Hg 0.85104 0.50000 0.50000 1.00000
  Hg7 Hg 0.10104 0.25000 0.75000 1.00000
  Hg8 Hg 0.39896 0.25000 0.75000 1.00000
  Hg9 Hg 0.64896 0.00000 0.50000 1.00000
  Hg10 Hg 0.35104 0.00000 0.50000 1.00000
  Hg11 Hg 0.60104 0.75000 0.75000 1.00000
  Hg12 Hg 0.89896 0.75000 0.75000 1.00000
  Hg13 Hg 0.64896 0.50000 0.00000 1.00000
  Hg14 Hg 0.35104 0.50000 0.00000 1.00000
  Hg15 Hg 0.60104 0.25000 0.25000 1.00000
  Hg16 Hg 0.89896 0.25000 0.25000 1.00000
  Bi1 Bi 0.00000 0.63263 0.00000 1.00000
  Bi2 Bi 0.00000 0.36737 0.00000 1.00000
  Bi3 Bi 0.25000 0.11737 0.25000 1.00000
  Bi4 Bi 0.25000 0.38263 0.25000 1.00000
  Bi5 Bi 0.00000 0.13263 0.50000 1.00000
  Bi6 Bi 0.00000 0.86737 0.50000 1.00000
  Bi7 Bi 0.25000 0.61737 0.75000 1.00000
  Bi8 Bi 0.25000 0.88263 0.75000 1.00000
  Bi9 Bi 0.50000 0.63263 0.50000 1.00000
  Bi10 Bi 0.50000 0.36737 0.50000 1.00000
  Bi11 Bi 0.75000 0.11737 0.75000 1.00000
  Bi12 Bi 0.75000 0.38263 0.75000 1.00000
  Bi13 Bi 0.50000 0.13263 0.00000 1.00000
  Bi14 Bi 0.50000 0.86737 0.00000 1.00000
  Bi15 Bi 0.75000 0.61737 0.25000 1.00000
  Bi16 Bi 0.75000 0.88263 0.25000 1.00000
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