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BaHg7Au2

Alexandria ALEX

Alex-ID: agm003512971 · Space group: Cmmm (#65)

Basic Information

Formula
BaHg7Au2
Alex-ID
agm003512971
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
323.89
ų
Cell a
5.4170
Å
Cell b
7.8769
Å
Cell c
7.8769
Å
α angle
105.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg7Au2
Ba
1.00 · 10.0%
Hg
7.00 · 70.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-11.5553
eV
Raw total energy
-11.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0652
eV
DOS at Fermi level
5.0101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_126_spg10

Decomposition

BaAu2 Hg

Computed at

2022-03-12 16:37:10.890450

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: agm003512971).

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 agm003512971
data_agm003512971
_cell_length_a     5.41705
_cell_length_b     7.87689
_cell_length_c     7.87690
_cell_angle_alpha  105.49384
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.88926
_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 0.00000 0.70670 0.29330 1.00000
  Hg2 Hg 0.00000 0.29330 0.70670 1.00000
  Hg3 Hg 0.50000 0.09260 0.33384 1.00000
  Hg4 Hg 0.50000 0.90740 0.66616 1.00000
  Hg5 Hg 0.50000 0.33384 0.09260 1.00000
  Hg6 Hg 0.50000 0.66616 0.90740 1.00000
  Hg7 Hg 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.72224 0.27776 1.00000
  Au2 Au 0.50000 0.27776 0.72224 1.00000
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