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Ba3(HgBi)4

Alexandria ALEX

Alex-ID: agm005702913 · Space group: Immm (#71)

Basic Information

Formula
Ba3(HgBi)4
Alex-ID
agm005702913
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
385.79
ų
Cell a
5.1857
Å
Cell b
8.4424
Å
Cell c
10.1092
Å
α angle
114.68
°
β angle
104.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(HgBi)4
Ba
3.00 · 27.3%
Hg
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.5188
eV/atom
Corrected total energy
-28.4423
eV
Raw total energy
-28.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
4.5836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Ba2Hg2Bi3 BaHgBi Hg

Computed at

2023-06-29 19:27:31.016367

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: agm005702913).

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 agm005702913
data_agm005702913
_cell_length_a     5.18568
_cell_length_b     8.44239
_cell_length_c     10.10922
_cell_angle_alpha  114.68054
_cell_angle_beta   104.86141
_cell_angle_gamma  90.00000
_cell_volume       385.79428
_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 0.13388 0.13388 0.26777 1.00000
  Ba2 Ba 0.86612 0.86612 0.73223 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.32949 0.12614 0.65898 1.00000
  Hg2 Hg 0.67051 0.46716 0.34102 1.00000
  Hg3 Hg 0.67051 0.87386 0.34102 1.00000
  Hg4 Hg 0.32949 0.53284 0.65898 1.00000
  Bi1 Bi 0.21148 0.71148 0.42296 1.00000
  Bi2 Bi 0.78852 0.28852 0.57704 1.00000
  Bi3 Bi 0.50000 0.81625 1.00000 1.00000
  Bi4 Bi 0.50000 0.18375 0.00000 1.00000
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