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Ba2Pd5Au12

Alexandria ALEX

Alex-ID: agm005680093 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Pd5Au12
Alex-ID
agm005680093
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.70
ų
Cell a
7.3053
Å
Cell b
7.3053
Å
Cell c
7.3053
Å
α angle
83.42
°
β angle
83.42
°
γ angle
83.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pd5Au12
Ba
2.00 · 10.5%
Pd
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3268
eV/atom
Corrected total energy
-75.3480
eV
Raw total energy
-75.3480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

PdAu2 PdAu3 Ba2Pd3Au7

Computed at

2023-06-26 02:37:41.442676

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: agm005680093).

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 agm005680093
data_agm005680093
_cell_length_a     7.30528
_cell_length_b     7.30528
_cell_length_c     7.30528
_cell_angle_alpha  83.41632
_cell_angle_beta   83.41632
_cell_angle_gamma  83.41632
_cell_volume       382.69547
_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 0.66440 0.66440 0.66440 1.00000
  Ba2 Ba 0.33560 0.33560 0.33560 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.90189 0.90189 0.90189 1.00000
  Pd5 Pd 0.09811 0.09811 0.09811 1.00000
  Au1 Au 0.29554 0.70446 1.00000 1.00000
  Au2 Au 0.70446 0.00000 0.29554 1.00000
  Au3 Au 0.00000 0.29554 0.70446 1.00000
  Au4 Au 0.70446 0.29554 0.00000 1.00000
  Au5 Au 0.29554 1.00000 0.70446 1.00000
  Au6 Au 1.00000 0.70446 0.29554 1.00000
  Au7 Au 0.34448 0.34448 0.85158 1.00000
  Au8 Au 0.34448 0.85158 0.34448 1.00000
  Au9 Au 0.85158 0.34448 0.34448 1.00000
  Au10 Au 0.65552 0.14842 0.65552 1.00000
  Au11 Au 0.65552 0.65552 0.14842 1.00000
  Au12 Au 0.14842 0.65552 0.65552 1.00000
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