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In2Bi3Au4

Alexandria ALEX

Alex-ID: agm005674754 · Space group: C2/m (#12)

Basic Information

Formula
In2Bi3Au4
Alex-ID
agm005674754
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.76
ų
Cell a
4.3193
Å
Cell b
6.1346
Å
Cell c
9.7233
Å
α angle
106.52
°
β angle
90.00
°
γ angle
110.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Bi3Au4
In
2.00 · 22.2%
Bi
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.0423
eV/atom
Corrected total energy
-30.6719
eV
Raw total energy
-30.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_370_spg12

Decomposition

InBi2Au3 Bi2Au InAu

Computed at

2023-06-27 04:58:23.443354

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: agm005674754).

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 agm005674754
data_agm005674754
_cell_length_a     4.31930
_cell_length_b     6.13461
_cell_length_c     9.72326
_cell_angle_alpha  106.51517
_cell_angle_beta   90.00001
_cell_angle_gamma  110.61234
_cell_volume       229.75545
_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 0.35446 0.70892 0.17080 1.00000
  In2 In 0.64554 0.29108 0.82920 1.00000
  Bi1 Bi 0.37478 0.74956 0.58786 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.62522 0.25044 0.41214 1.00000
  Au1 Au 0.68114 0.36227 0.13237 1.00000
  Au2 Au 0.10625 0.21249 0.61932 1.00000
  Au3 Au 0.89375 0.78751 0.38068 1.00000
  Au4 Au 0.31886 0.63773 0.86763 1.00000
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