Navigation

HEAS Data Platform · Materials Science Database

Ag7BiAu5

Alexandria ALEX

Alex-ID: agm003679652 · Space group: Cm (#8)

Basic Information

Formula
Ag7BiAu5
Alex-ID
agm003679652
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
256.88
ų
Cell a
5.4763
Å
Cell b
7.3341
Å
Cell c
7.3341
Å
α angle
83.18
°
β angle
69.05
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag7BiAu5
Ag
7.00 · 53.8%
Bi
1.00 · 7.7%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-39.8039
eV
Raw total energy
-39.8039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Ag2Au Bi2Au AgAu

Computed at

2022-04-11 09:17:22.597747

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: agm003679652).

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 agm003679652
data_agm003679652
_cell_length_a     5.47629
_cell_length_b     7.33408
_cell_length_c     7.33408
_cell_angle_alpha  83.18369
_cell_angle_beta   69.04565
_cell_angle_gamma  69.04565
_cell_volume       256.87517
_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 0.64481 0.35499 0.35499 1.00000
  Ag2 Ag 0.34248 0.64587 0.64587 1.00000
  Ag3 Ag 0.98206 0.35397 0.64356 1.00000
  Ag4 Ag 0.98206 0.64356 0.35397 1.00000
  Ag5 Ag 0.29668 0.22451 0.22451 1.00000
  Ag6 Ag 0.53218 0.80136 0.19958 1.00000
  Ag7 Ag 0.53218 0.19958 0.80136 1.00000
  Bi1 Bi 0.03974 0.00230 0.00230 1.00000
  Au1 Au 0.45919 0.00441 0.52919 1.00000
  Au2 Au 0.99254 0.99682 0.46850 1.00000
  Au3 Au 0.45919 0.52919 0.00441 1.00000
  Au4 Au 0.99254 0.46850 0.99682 1.00000
  Au5 Au 0.74435 0.77494 0.77494 1.00000
Get direct link