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Ba3Hg3Bi8

Alexandria ALEX

Alex-ID: agm005689653 · Space group: Immm (#71)

Basic Information

Formula
Ba3Hg3Bi8
Alex-ID
agm005689653
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
500.87
ų
Cell a
5.8125
Å
Cell b
9.9278
Å
Cell c
9.9278
Å
α angle
69.32
°
β angle
72.98
°
γ angle
72.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hg3Bi8
Ba
3.00 · 21.4%
Hg
3.00 · 21.4%
Bi
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.3391
eV/atom
Corrected total energy
-42.6458
eV
Raw total energy
-42.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
8.4277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaBi2 Ba(HgBi)2 Bi

Computed at

2023-06-29 09:29:03.755956

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: agm005689653).

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 agm005689653
data_agm005689653
_cell_length_a     5.81255
_cell_length_b     9.92778
_cell_length_c     9.92778
_cell_angle_alpha  69.31521
_cell_angle_beta   72.97783
_cell_angle_gamma  72.97783
_cell_volume       500.86918
_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 0.50000 1.00000
  Ba2 Ba 0.80501 0.19499 0.19499 1.00000
  Ba3 Ba 0.19499 0.80501 0.80501 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.83706 0.16294 1.00000
  Hg3 Hg 1.00000 0.16294 0.83706 1.00000
  Bi1 Bi 0.63020 0.09615 0.64345 1.00000
  Bi2 Bi 0.36980 0.90385 0.35655 1.00000
  Bi3 Bi 0.63020 0.64345 0.09615 1.00000
  Bi4 Bi 0.36980 0.35655 0.90385 1.00000
  Bi5 Bi 0.83806 0.81015 0.51373 1.00000
  Bi6 Bi 0.16194 0.18985 0.48627 1.00000
  Bi7 Bi 0.83806 0.51373 0.81015 1.00000
  Bi8 Bi 0.16194 0.48627 0.18985 1.00000
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