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Ag2BiAu8

Alexandria ALEX

Alex-ID: agm005990364 · Space group: C2/m (#12)

Basic Information

Formula
Ag2BiAu8
Alex-ID
agm005990364
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.49
ų
Cell a
5.3300
Å
Cell b
5.7338
Å
Cell c
7.7602
Å
α angle
111.68
°
β angle
85.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2BiAu8
Ag
2.00 · 18.2%
Bi
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-35.5267
eV
Raw total energy
-35.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_805_spg12

Decomposition

Bi2Au AgAu6 AgAu

Computed at

2023-09-24 08:59:13

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: agm005990364).

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 agm005990364
data_agm005990364
_cell_length_a     5.33000
_cell_length_b     5.73377
_cell_length_c     7.76025
_cell_angle_alpha  111.68083
_cell_angle_beta   85.20347
_cell_angle_gamma  90.00007
_cell_volume       219.48944
_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 0.20134 0.65347 0.30694 1.00000
  Ag2 Ag 0.79866 0.34653 0.69306 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.67696 0.91579 0.33957 1.00000
  Au2 Au 0.32304 0.57623 0.66043 1.00000
  Au3 Au 0.14692 0.17354 0.34708 1.00000
  Au4 Au 0.00000 0.25695 1.00000 1.00000
  Au5 Au 0.85308 0.82646 0.65292 1.00000
  Au6 Au 0.67696 0.42377 0.33957 1.00000
  Au7 Au 0.32304 0.08421 0.66043 1.00000
  Au8 Au 1.00000 0.74305 0.00000 1.00000
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