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Ba2In5Au4

Alexandria ALEX

Alex-ID: agm003364950 · Space group: C2/m (#12)

Basic Information

Formula
Ba2In5Au4
Alex-ID
agm003364950
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.70
ų
Cell a
6.3422
Å
Cell b
7.7040
Å
Cell c
7.7393
Å
α angle
72.82
°
β angle
65.81
°
γ angle
65.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2In5Au4
Ba
2.00 · 18.2%
In
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.3741
eV/atom
Corrected total energy
-34.9184
eV
Raw total energy
-34.9184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_151_spg12

Decomposition

Ba(InAu)2 Ba4In13Au9 BaIn3Au

Computed at

2022-02-05 06:06:30.941111

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: agm003364950).

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 agm003364950
data_agm003364950
_cell_length_a     6.34222
_cell_length_b     7.70399
_cell_length_c     7.73933
_cell_angle_alpha  72.81959
_cell_angle_beta   65.81154
_cell_angle_gamma  65.69339
_cell_volume       310.69518
_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
  Ba1 Ba 0.28582 0.76468 0.66368 1.00000
  Ba2 Ba 0.71418 0.23532 0.33632 1.00000
  In1 In 0.21056 0.22876 0.84426 1.00000
  In2 In 0.78944 0.77124 0.15574 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  In4 In 0.71641 0.22876 0.84426 1.00000
  In5 In 0.28359 0.77124 0.15574 1.00000
  Au1 Au 0.34297 0.06587 0.24819 1.00000
  Au2 Au 0.65703 0.93413 0.75181 1.00000
  Au3 Au 0.76674 0.55205 0.91446 1.00000
  Au4 Au 0.23326 0.44795 0.08554 1.00000
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