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PaPdAu2

Alexandria ALEX

Alex-ID: agm005705172 · Space group: I4/mmm (#139)

Basic Information

Formula
PaPdAu2
Alex-ID
agm005705172
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
80.61
ų
Cell a
4.7145
Å
Cell b
4.7146
Å
Cell c
4.7155
Å
α angle
110.55
°
β angle
110.55
°
γ angle
107.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaPdAu2
Pa
1.00 · 25.0%
Pd
1.00 · 25.0%
Au
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-23.0860
eV
Raw total energy
-23.0860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6582
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC2_921_spg71

Decomposition

PaAu3 PaPd3

Computed at

2023-07-13 06:34:54.873853

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: agm005705172).

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 agm005705172
data_agm005705172
_cell_length_a     4.71455
_cell_length_b     4.71459
_cell_length_c     4.71552
_cell_angle_alpha  110.55047
_cell_angle_beta   110.55017
_cell_angle_gamma  107.32526
_cell_volume       80.60918
_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
  Pa1 Pa 0.74996 0.24991 0.49987 1.00000
  Pd1 Pd 0.25002 0.75007 0.50010 1.00000
  Au1 Au 0.50001 0.50000 0.00001 1.00000
  Au2 Au 0.00000 0.00001 0.00001 1.00000
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