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Al4PdRu2

Alexandria ALEX

Alex-ID: agm006058716 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4PdRu2
Alex-ID
agm006058716
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.69
ų
Cell a
5.1750
Å
Cell b
5.1750
Å
Cell c
5.1750
Å
α angle
109.61
°
β angle
109.40
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4PdRu2
Ru
2.00 · 28.6%
Al
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.6808
eV/atom
Corrected total energy
-43.4922
eV
Raw total energy
-43.4922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
3.1436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Al2PdRu Al2Ru

Computed at

2023-08-29 21:21:07

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: agm006058716).

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 agm006058716
data_agm006058716
_cell_length_a     5.17501
_cell_length_b     5.17501
_cell_length_c     5.17501
_cell_angle_alpha  109.60775
_cell_angle_beta   109.40300
_cell_angle_gamma  109.40299
_cell_volume       106.68670
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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