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Ba5Au

Alexandria ALEX

Alex-ID: agm005456941 · Space group: Cm (#8)

Basic Information

Formula
Ba5Au
Alex-ID
agm005456941
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
332.06
ų
Cell a
7.8049
Å
Cell b
7.8049
Å
Cell c
10.2399
Å
α angle
78.44
°
β angle
78.44
°
γ angle
32.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Au
Ba
5.00 · 83.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-14.2055
eV
Raw total energy
-14.2055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_39_spg8

Decomposition

Ba3Au Ba

Computed at

2023-03-18 07:21:42.306008

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: agm005456941).

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 agm005456941
data_agm005456941
_cell_length_a     7.80489
_cell_length_b     7.80489
_cell_length_c     10.23990
_cell_angle_alpha  78.43625
_cell_angle_beta   78.43625
_cell_angle_gamma  32.98165
_cell_volume       332.06224
_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 0.28104 0.28104 0.34511 1.00000
  Ba2 Ba 0.67597 0.67597 0.71972 1.00000
  Ba3 Ba 0.59517 0.59517 0.13929 1.00000
  Ba4 Ba 0.97542 0.97542 0.51489 1.00000
  Ba5 Ba 0.37990 0.37990 0.93518 1.00000
  Au1 Au 0.92584 0.92584 0.17913 1.00000
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