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BaHg2Bi

Alexandria ALEX

Alex-ID: agm069928628 · Space group: Cmcm (#63)

Basic Information

Formula
BaHg2Bi
Alex-ID
agm069928628
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
258.19
ų
Cell a
6.0043
Å
Cell b
7.3526
Å
Cell c
6.0039
Å
α angle
90.00
°
β angle
103.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg2Bi
Ba
2.00 · 25.0%
Hg
4.00 · 50.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.4666
eV/atom
Corrected total energy
-16.7842
eV
Raw total energy
-16.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

BaHgBi Hg

Computed at

2025-06-30 19:22:57

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: agm069928628).

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 agm069928628
data_agm069928628
_cell_length_a     6.00434
_cell_length_b     7.35261
_cell_length_c     6.00391
_cell_angle_alpha  90.00000
_cell_angle_beta   103.07587
_cell_angle_gamma  90.00000
_cell_volume       258.18562
_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 0.26142 0.25000 0.23926 1.00000
  Ba2 Ba 0.73858 0.75000 0.76074 1.00000
  Hg1 Hg 0.76412 0.50004 0.26377 1.00000
  Hg2 Hg 0.23588 0.49996 0.73623 1.00000
  Hg3 Hg 0.76412 0.99996 0.26377 1.00000
  Hg4 Hg 0.23588 0.00004 0.73623 1.00000
  Bi1 Bi 0.25789 0.75000 0.24173 1.00000
  Bi2 Bi 0.74211 0.25000 0.75827 1.00000
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