Navigation

HEAS Data Platform · Materials Science Database

Ba3In3Au8

Alexandria ALEX

Alex-ID: agm005684252 · Space group: C2/m (#12)

Basic Information

Formula
Ba3In3Au8
Alex-ID
agm005684252
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.32
ų
Cell a
4.6684
Å
Cell b
9.2013
Å
Cell c
9.8869
Å
α angle
63.97
°
β angle
76.34
°
γ angle
75.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3In3Au8
Ba
3.00 · 21.4%
In
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.5490
eV/atom
Corrected total energy
-47.9827
eV
Raw total energy
-47.9827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ba(InAu)4 BaAu5 BaAu2

Computed at

2023-06-29 09:56:51.642182

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: agm005684252).

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 agm005684252
data_agm005684252
_cell_length_a     4.66836
_cell_length_b     9.20132
_cell_length_c     9.88692
_cell_angle_alpha  63.97273
_cell_angle_beta   76.34425
_cell_angle_gamma  75.30469
_cell_volume       365.31658
_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 0.30098 0.75256 0.64548 1.00000
  Ba2 Ba 0.69902 0.24744 0.35452 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.68001 0.65140 0.98857 1.00000
  In3 In 0.31999 0.34860 0.01143 1.00000
  Au1 Au 0.10738 0.15689 0.62835 1.00000
  Au2 Au 0.89262 0.84311 0.37165 1.00000
  Au3 Au 0.86773 0.43928 0.82526 1.00000
  Au4 Au 0.13227 0.56072 0.17474 1.00000
  Au5 Au 0.51426 0.68017 0.29130 1.00000
  Au6 Au 0.48574 0.31983 0.70870 1.00000
  Au7 Au 0.36045 0.03319 0.24591 1.00000
  Au8 Au 0.63955 0.96681 0.75409 1.00000
Get direct link