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Ba8PdAu3

Alexandria ALEX

Alex-ID: agm015917697 · Space group: C222 (#21)

Basic Information

Formula
Ba8PdAu3
Alex-ID
agm015917697
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
594.64
ų
Cell a
8.2238
Å
Cell b
8.2238
Å
Cell c
9.4292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8PdAu3
Ba
8.00 · 66.7%
Pd
1.00 · 8.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4941
eV/atom
Corrected total energy
-36.3361
eV
Raw total energy
-36.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0084
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

Ba6PdAu2 Ba2Au

Computed at

2025-02-28 15:19:23

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: agm015917697).

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 agm015917697
data_agm015917697
_cell_length_a     8.22377
_cell_length_b     8.22377
_cell_length_c     9.42921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.17529
_cell_volume       594.64405
_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 0.23552 0.76448 0.50000 1.00000
  Ba2 Ba 0.24239 0.75761 0.00000 1.00000
  Ba3 Ba 0.23159 0.24566 0.74306 1.00000
  Ba4 Ba 0.24566 0.23159 0.25694 1.00000
  Ba5 Ba 0.75434 0.76841 0.25694 1.00000
  Ba6 Ba 0.76841 0.75434 0.74306 1.00000
  Ba7 Ba 0.75761 0.24239 0.00000 1.00000
  Ba8 Ba 0.76448 0.23552 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.24988 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.75012 1.00000
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