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Bi4IrAu

Alexandria ALEX

Alex-ID: agm003754602 · Space group: I4_1md (#109)

Basic Information

Formula
Bi4IrAu
Alex-ID
agm003754602
Elements
3
Sites
12
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
366.37
ų
Cell a
7.8079
Å
Cell b
7.8079
Å
Cell c
7.8079
Å
α angle
109.09
°
β angle
109.09
°
γ angle
110.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4IrAu
Bi
8.00 · 66.7%
Ir
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
0.1738
eV/atom
Corrected total energy
-53.2383
eV
Raw total energy
-53.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1340
eV
DOS at Fermi level
7.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_22_spg109

Decomposition

Bi2Au Bi3Ir Ir

Computed at

2022-04-18 14:27:24.337178

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: agm003754602).

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 agm003754602
data_agm003754602
_cell_length_a     7.80786
_cell_length_b     7.80786
_cell_length_c     7.80786
_cell_angle_alpha  109.08734
_cell_angle_beta   109.08734
_cell_angle_gamma  110.24173
_cell_volume       366.36540
_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 0.23757 0.93747 0.69991 1.00000
  Bi2 Bi 0.76204 0.45345 0.69141 1.00000
  Bi3 Bi 0.68748 0.48757 0.19991 1.00000
  Bi4 Bi 0.20345 0.01204 0.19141 1.00000
  Bi5 Bi 0.28766 0.48757 0.80009 1.00000
  Bi6 Bi 0.82063 0.01204 0.80859 1.00000
  Bi7 Bi 0.76204 0.07063 0.30859 1.00000
  Bi8 Bi 0.23757 0.53766 0.30009 1.00000
  Ir1 Ir 0.25333 0.25333 0.00000 1.00000
  Ir2 Ir 0.00333 0.50333 0.50000 1.00000
  Au1 Au 0.74742 0.74742 0.00000 1.00000
  Au2 Au 0.49742 0.99742 0.50000 1.00000
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