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PdAu4

Alexandria ALEX

Alex-ID: agm008078377 · Space group: Immm (#71)

Basic Information

Formula
PdAu4
Alex-ID
agm008078377
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
87.32
ų
Cell a
7.7041
Å
Cell b
7.7041
Å
Cell c
7.7041
Å
α angle
157.72
°
β angle
149.70
°
γ angle
37.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdAu4
Pd
1.00 · 20.0%
Au
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-18.5371
eV
Raw total energy
-18.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
1.5384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1989_spg12

Decomposition

PdAu5 PdAu3

Computed at

2024-05-10 11:18:00.698258

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: agm008078377).

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 agm008078377
data_agm008078377
_cell_length_a     7.70405
_cell_length_b     7.70405
_cell_length_c     7.70405
_cell_angle_alpha  157.72243
_cell_angle_beta   149.70316
_cell_angle_gamma  37.92821
_cell_volume       87.32336
_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
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.09748 0.59748 0.50000 1.00000
  Au2 Au 0.69841 0.19841 0.50000 1.00000
  Au3 Au 0.30159 0.80159 0.50000 1.00000
  Au4 Au 0.90252 0.40252 0.50000 1.00000
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