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Ag(Bi2Au)2

Alexandria ALEX

Alex-ID: agm003459205 · Space group: C2 (#5)

Basic Information

Formula
Ag(Bi2Au)2
Alex-ID
agm003459205
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
382.58
ų
Cell a
9.1294
Å
Cell b
7.0090
Å
Cell c
9.1321
Å
α angle
110.15
°
β angle
120.18
°
γ angle
107.84
°

Composition

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

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-49.2423
eV
Raw total energy
-49.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
6.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_913_spg5

Decomposition

Bi2Au Ag

Computed at

2023-03-24 02:00:12.813540

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: agm003459205).

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 agm003459205
data_agm003459205
_cell_length_a     9.12937
_cell_length_b     7.00902
_cell_length_c     9.13208
_cell_angle_alpha  110.14831
_cell_angle_beta   120.18105
_cell_angle_gamma  107.83938
_cell_volume       382.58298
_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
  Ag1 Ag 0.29788 0.80298 0.48785 1.00000
  Ag2 Ag 0.93413 0.94519 0.99430 1.00000
  Bi1 Bi 0.96708 0.26287 0.33386 1.00000
  Bi2 Bi 0.32523 0.48942 0.20571 1.00000
  Bi3 Bi 0.94197 0.64559 0.69143 1.00000
  Bi4 Bi 0.77877 0.07587 0.68889 1.00000
  Bi5 Bi 0.35714 0.05020 0.28907 1.00000
  Bi6 Bi 0.29679 0.10476 0.79708 1.00000
  Bi7 Bi 0.48344 0.69615 0.80407 1.00000
  Bi8 Bi 0.86234 0.67570 0.20218 1.00000
  Au1 Au 0.62323 0.37536 0.74835 1.00000
  Au2 Au 0.60668 0.87704 0.23159 1.00000
  Au3 Au 0.62136 0.33040 0.23543 1.00000
  Au4 Au 0.15397 0.41848 0.79020 1.00000
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