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Ba(Hg3Au2)2

Alexandria ALEX

Alex-ID: agm003662264 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Hg3Au2)2
Alex-ID
agm003662264
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
291.96
ų
Cell a
7.4453
Å
Cell b
7.4453
Å
Cell c
7.4453
Å
α angle
90.05
°
β angle
119.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Hg3Au2)2
Ba
1.00 · 9.1%
Hg
6.00 · 54.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-18.8450
eV
Raw total energy
-18.8450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.2283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

BaAu5 BaAu2 Hg

Computed at

2022-04-08 10:41:26.161009

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: agm003662264).

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 agm003662264
data_agm003662264
_cell_length_a     7.44529
_cell_length_b     7.44529
_cell_length_c     7.44529
_cell_angle_alpha  90.05086
_cell_angle_beta   119.97064
_cell_angle_gamma  119.97064
_cell_volume       291.95883
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 1.00000 0.89178 0.52452 1.00000
  Hg2 Hg 1.00000 0.52452 0.89178 1.00000
  Hg3 Hg 0.63274 0.10822 0.10822 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  Hg5 Hg 0.36726 0.47548 0.47548 1.00000
  Hg6 Hg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 1.00000 0.25652 0.59718 1.00000
  Au2 Au 0.65935 0.40282 0.40282 1.00000
  Au3 Au 1.00000 0.59718 0.25652 1.00000
  Au4 Au 0.34065 0.74348 0.74348 1.00000
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