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InBi2Au3

Alexandria ALEX

Alex-ID: agm005665067 · Space group: Cmcm (#63)

Basic Information

Formula
InBi2Au3
Alex-ID
agm005665067
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.32
ų
Cell a
5.6240
Å
Cell b
7.8617
Å
Cell c
7.9262
Å
α angle
119.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBi2Au3
In
2.00 · 16.7%
Bi
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-42.1278
eV
Raw total energy
-42.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
5.0642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_124_spg63

Decomposition

InBi2Au3

Computed at

2023-08-18 10:00:14.910854

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: agm005665067).

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 agm005665067
data_agm005665067
_cell_length_a     5.62401
_cell_length_b     7.86170
_cell_length_c     7.92623
_cell_angle_alpha  119.73105
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.32006
_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
  In1 In 0.23594 0.32419 0.00000 1.00000
  In2 In 0.73594 0.67581 1.00000 1.00000
  Bi1 Bi 0.73452 0.99277 0.66017 1.00000
  Bi2 Bi 0.23452 0.00723 0.33982 1.00000
  Bi3 Bi 0.23452 0.66741 0.66017 1.00000
  Bi4 Bi 0.73452 0.33259 0.33982 1.00000
  Au1 Au 0.98497 0.34546 0.69128 1.00000
  Au2 Au 0.48497 0.65454 0.30872 1.00000
  Au3 Au 0.98499 0.00057 1.00000 1.00000
  Au4 Au 0.48499 0.99943 0.00000 1.00000
  Au5 Au 0.98497 0.65418 0.30872 1.00000
  Au6 Au 0.48497 0.34582 0.69128 1.00000
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