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Ba2Hg4Bi5

Alexandria ALEX

Alex-ID: agm003365151 · Space group: Immm (#71)

Basic Information

Formula
Ba2Hg4Bi5
Alex-ID
agm003365151
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
379.22
ų
Cell a
7.0573
Å
Cell b
8.1366
Å
Cell c
8.1360
Å
α angle
80.20
°
β angle
64.30
°
γ angle
64.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hg4Bi5
Ba
2.00 · 18.2%
Hg
4.00 · 36.4%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-27.9103
eV
Raw total energy
-27.9103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_150_spg71

Decomposition

Ba(HgBi)2 Bi

Computed at

2022-02-04 23:30:12.371754

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: agm003365151).

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 agm003365151
data_agm003365151
_cell_length_a     7.05730
_cell_length_b     8.13664
_cell_length_c     8.13598
_cell_angle_alpha  80.20500
_cell_angle_beta   64.29681
_cell_angle_gamma  64.29904
_cell_volume       379.22406
_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 0.26538 0.73465 0.73459 1.00000
  Ba2 Ba 0.73462 0.26535 0.26541 1.00000
  Hg1 Hg 0.27699 0.07924 0.36678 1.00000
  Hg2 Hg 0.72301 0.92076 0.63322 1.00000
  Hg3 Hg 0.72304 0.63311 0.92082 1.00000
  Hg4 Hg 0.27696 0.36689 0.07918 1.00000
  Bi1 Bi 0.23223 0.22707 0.77292 1.00000
  Bi2 Bi 0.76777 0.77293 0.22708 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Bi4 Bi 0.76778 0.22707 0.77292 1.00000
  Bi5 Bi 0.23222 0.77293 0.22708 1.00000
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