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HEAS Data Platform · Materials Science Database

Bi6IrAu

Alexandria ALEX

Alex-ID: agm005802897 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Bi6IrAu
Alex-ID
agm005802897
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
505.39
ų
Cell a
8.6476
Å
Cell b
8.6476
Å
Cell c
8.7357
Å
α angle
109.10
°
β angle
109.37
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi6IrAu
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-70.6533
eV
Raw total energy
-70.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
7.6779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Bi2Au Bi3Ir Bi

Computed at

2023-07-24 21:56:22.924531

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: agm005802897).

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 agm005802897
data_agm005802897
_cell_length_a     8.64759
_cell_length_b     8.64760
_cell_length_c     8.73567
_cell_angle_alpha  109.10475
_cell_angle_beta   109.36826
_cell_angle_gamma  109.53326
_cell_volume       505.38780
_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
  Bi1 Bi 0.15750 0.64311 0.80061 1.00000
  Bi2 Bi 0.84250 0.35689 0.19939 1.00000
  Bi3 Bi 0.84481 0.67439 0.51921 1.00000
  Bi4 Bi 0.15519 0.32561 0.48079 1.00000
  Bi5 Bi 0.81569 0.14932 0.65010 1.00000
  Bi6 Bi 0.18431 0.85068 0.34990 1.00000
  Bi7 Bi 0.50078 0.83442 0.65010 1.00000
  Bi8 Bi 0.49922 0.16558 0.34990 1.00000
  Bi9 Bi 0.66895 0.81560 0.16608 1.00000
  Bi10 Bi 0.33105 0.18440 0.83392 1.00000
  Bi11 Bi 0.64952 0.50287 0.83392 1.00000
  Bi12 Bi 0.35048 0.49713 0.16608 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
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