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Hg(Bi2Au)2

Alexandria ALEX

Alex-ID: agm006054005 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Hg(Bi2Au)2
Alex-ID
agm006054005
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
396.68
ų
Cell a
4.1742
Å
Cell b
9.7484
Å
Cell c
9.7484
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(Bi2Au)2
Au
4.00 · 28.6%
Hg
2.00 · 14.3%
Bi
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
0.0651
eV/atom
Corrected total energy
-43.9675
eV
Raw total energy
-43.9675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_598_spg136

Decomposition

Bi2Au Hg

Computed at

2023-08-31 17:00:50

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: agm006054005).

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 agm006054005
data_agm006054005
_cell_length_a     4.17423
_cell_length_b     9.74840
_cell_length_c     9.74840
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00001
_cell_volume       396.68229
_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
  Au1 Au 0.00000 0.14735 0.85265 1.00000
  Au2 Au 1.00000 0.85265 0.14735 1.00000
  Au3 Au 0.50000 0.64735 0.64735 1.00000
  Au4 Au 0.50000 0.35265 0.35265 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 1.00000 0.11434 0.34228 1.00000
  Bi2 Bi 0.00000 0.88566 0.65772 1.00000
  Bi3 Bi 0.50000 0.15772 0.61434 1.00000
  Bi4 Bi 0.50000 0.84228 0.38566 1.00000
  Bi5 Bi 0.50000 0.38566 0.84228 1.00000
  Bi6 Bi 0.50000 0.61434 0.15772 1.00000
  Bi7 Bi 0.00000 0.34228 0.11434 1.00000
  Bi8 Bi 1.00000 0.65772 0.88566 1.00000
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