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Ba4Pd2Au5

Alexandria ALEX

Alex-ID: agm005659270 · Space group: P2/m (#10)

Basic Information

Formula
Ba4Pd2Au5
Alex-ID
agm005659270
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
327.01
ų
Cell a
4.3798
Å
Cell b
7.8649
Å
Cell c
9.5082
Å
α angle
86.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Pd2Au5
Ba
4.00 · 36.4%
Pd
2.00 · 18.2%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-0.6462
eV/atom
Corrected total energy
-41.5711
eV
Raw total energy
-41.5711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_166_spg10

Decomposition

BaPd2 BaAu2 BaAu

Computed at

2023-06-22 07:38:02.278196

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: agm005659270).

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 agm005659270
data_agm005659270
_cell_length_a     4.37978
_cell_length_b     7.86489
_cell_length_c     9.50817
_cell_angle_alpha  86.78048
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.00625
_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 0.50000 0.74468 0.61990 1.00000
  Ba2 Ba 0.50000 0.21785 0.85763 1.00000
  Ba3 Ba 0.50000 0.25532 0.38010 1.00000
  Ba4 Ba 0.50000 0.78215 0.14237 1.00000
  Pd1 Pd 0.00000 0.05420 0.63273 1.00000
  Pd2 Pd 0.00000 0.94580 0.36727 1.00000
  Au1 Au 0.00000 0.59318 0.36790 1.00000
  Au2 Au 0.00000 0.15070 0.12216 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.84930 0.87784 1.00000
  Au5 Au 0.00000 0.40682 0.63210 1.00000
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