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Ba4Hg2Au

Alexandria ALEX

Alex-ID: agm014684444 · Space group: C2/m (#12)

Basic Information

Formula
Ba4Hg2Au
Alex-ID
agm014684444
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.45
ų
Cell a
8.2706
Å
Cell b
8.2706
Å
Cell c
10.1170
Å
α angle
56.26
°
β angle
123.74
°
γ angle
147.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Hg2Au
Ba
4.00 · 57.1%
Hg
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.4791
eV/atom
Corrected total energy
-15.0437
eV
Raw total energy
-15.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

Ba2Au BaHg

Computed at

2025-06-07 11:52:37

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: agm014684444).

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 agm014684444
data_agm014684444
_cell_length_a     8.27055
_cell_length_b     8.27055
_cell_length_c     10.11697
_cell_angle_alpha  56.26059
_cell_angle_beta   123.73941
_cell_angle_gamma  147.22590
_cell_volume       305.44776
_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 0.91899 0.08101 0.11249 1.00000
  Ba2 Ba 0.08101 0.91899 0.88751 1.00000
  Ba3 Ba 0.66785 0.33215 0.57555 1.00000
  Ba4 Ba 0.33215 0.66785 0.42445 1.00000
  Hg1 Hg 0.62078 0.37922 0.18432 1.00000
  Hg2 Hg 0.37922 0.62078 0.81568 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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