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Ba(AuCl3)4

Alexandria ALEX

Alex-ID: agm003590751 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(AuCl3)4
Alex-ID
agm003590751
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
479.54
ų
Cell a
8.5405
Å
Cell b
8.5405
Å
Cell c
8.5405
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AuCl3)4
Ba
1.00 · 5.9%
Au
4.00 · 23.5%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-0.9893
eV/atom
Corrected total energy
-46.8968
eV
Raw total energy
-46.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

AuCl2 Ba(AuCl4)2

Computed at

2022-04-03 23:58:30.884605

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: agm003590751).

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 agm003590751
data_agm003590751
_cell_length_a     8.54051
_cell_length_b     8.54051
_cell_length_c     8.54051
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       479.54447
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.79952 0.27865 0.07816 1.00000
  Cl2 Cl 0.27865 0.47913 0.20048 1.00000
  Cl3 Cl 0.92184 0.20048 0.72135 1.00000
  Cl4 Cl 0.27865 0.07816 0.79952 1.00000
  Cl5 Cl 0.07816 0.79952 0.27865 1.00000
  Cl6 Cl 0.72135 0.52087 0.79952 1.00000
  Cl7 Cl 0.47913 0.20048 0.27865 1.00000
  Cl8 Cl 0.52087 0.79952 0.72135 1.00000
  Cl9 Cl 0.72135 0.92184 0.20048 1.00000
  Cl10 Cl 0.79952 0.72135 0.52087 1.00000
  Cl11 Cl 0.20048 0.27865 0.47913 1.00000
  Cl12 Cl 0.20048 0.72135 0.92184 1.00000
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