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BaPd3Au

Alexandria ALEX

Alex-ID: agm005811368 · Space group: Imma (#74)

Basic Information

Formula
BaPd3Au
Alex-ID
agm005811368
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
213.97
ų
Cell a
5.5101
Å
Cell b
6.8975
Å
Cell c
6.8975
Å
α angle
68.91
°
β angle
66.46
°
γ angle
66.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPd3Au
Ba
2.00 · 20.0%
Pd
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.3733
eV/atom
Corrected total energy
-45.2904
eV
Raw total energy
-45.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
6.3768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4916_spg74

Decomposition

Ba3Pd7Au2 BaPd5 BaPd3Au2

Computed at

2023-07-05 08:43:37.454045

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: agm005811368).

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 agm005811368
data_agm005811368
_cell_length_a     5.51014
_cell_length_b     6.89751
_cell_length_c     6.89751
_cell_angle_alpha  68.90635
_cell_angle_beta   66.45747
_cell_angle_gamma  66.45747
_cell_volume       213.97275
_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 0.00122 0.74878 0.24878 1.00000
  Ba2 Ba 0.99878 0.25122 0.75122 1.00000
  Pd1 Pd 0.50000 0.69576 0.80424 1.00000
  Pd2 Pd 0.00000 0.69576 0.80424 1.00000
  Pd3 Pd 1.00000 0.30424 0.19576 1.00000
  Pd4 Pd 0.50000 0.30424 0.19576 1.00000
  Pd5 Pd 0.69782 0.05218 0.55218 1.00000
  Pd6 Pd 0.30218 0.94782 0.44782 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
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