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Ba8AuCl4

Alexandria ALEX

Alex-ID: agm098093887 · Space group: P1 (#1)

Basic Information

Formula
Ba8AuCl4
Alex-ID
agm098093887
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
608.67
ų
Cell a
4.6418
Å
Cell b
12.1189
Å
Cell c
12.2570
Å
α angle
61.98
°
β angle
90.13
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AuCl4
Ba
8.00 · 61.5%
Au
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-1.3771
eV/atom
Corrected total energy
-41.5764
eV
Raw total energy
-41.5764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.4787
Total magnetisation
1.6776
μB

Additional Information

Prototype ID

AB4C8_1554_spg1

Decomposition

Ba3Au Ba BaCl2

Computed at

2025-06-12 16:33:55

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: agm098093887).

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 agm098093887
data_agm098093887
_cell_length_a     4.64175
_cell_length_b     12.11892
_cell_length_c     12.25699
_cell_angle_alpha  61.97959
_cell_angle_beta   90.13445
_cell_angle_gamma  89.93292
_cell_volume       608.66692
_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 0.77639 0.13696 0.98690 1.00000
  Ba2 Ba 0.76625 0.71881 0.28371 1.00000
  Ba3 Ba 0.76890 0.57072 0.84763 1.00000
  Ba4 Ba 0.77109 0.10681 0.62372 1.00000
  Ba5 Ba 0.26705 0.84773 0.51599 1.00000
  Ba6 Ba 0.26850 0.41639 0.22333 1.00000
  Ba7 Ba 0.26993 0.43390 0.61607 1.00000
  Ba8 Ba 0.26972 0.82496 0.93887 1.00000
  Au1 Au 0.27364 0.13282 0.79954 1.00000
  Cl1 Cl 0.26109 0.93642 0.22349 1.00000
  Cl2 Cl 0.76828 0.32620 0.10797 1.00000
  Cl3 Cl 0.76933 0.41160 0.40900 1.00000
  Cl4 Cl 0.26985 0.13668 0.42377 1.00000
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