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Ba(HgBi)2

Alexandria ALEX

Alex-ID: agm014406331 · Space group: R-3m (#166)

Basic Information

Formula
Ba(HgBi)2
Alex-ID
agm014406331
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
165.61
ų
Cell a
5.5046
Å
Cell b
5.5046
Å
Cell c
7.0519
Å
α angle
67.20
°
β angle
112.80
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(HgBi)2
Ba
1.00 · 20.0%
Hg
2.00 · 40.0%
Bi
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.3917
eV/atom
Corrected total energy
-12.3650
eV
Raw total energy
-12.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
2.1109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Ba(HgBi)2

Computed at

2025-04-16 12:42:40

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: agm014406331).

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 agm014406331
data_agm014406331
_cell_length_a     5.50459
_cell_length_b     5.50459
_cell_length_c     7.05187
_cell_angle_alpha  67.19843
_cell_angle_beta   112.80157
_cell_angle_gamma  119.91695
_cell_volume       165.60713
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.08708 0.91292 0.76108 1.00000
  Hg2 Hg 0.91292 0.08708 0.23892 1.00000
  Bi1 Bi 0.69458 0.30542 0.58458 1.00000
  Bi2 Bi 0.30542 0.69458 0.41542 1.00000
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