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Al6PdRu5

Alexandria ALEX

Alex-ID: agm063213036 · Space group: Cmmm (#65)

Basic Information

Formula
Al6PdRu5
Alex-ID
agm063213036
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
163.69
ų
Cell a
6.7316
Å
Cell b
6.7316
Å
Cell c
6.0244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6PdRu5
Al
6.00 · 50.0%
Pd
1.00 · 8.3%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7442
eV/atom
Corrected total energy
-82.9756
eV
Raw total energy
-82.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
9.3950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Al6PdRu5

Computed at

2024-08-25 03:40:50.149953

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: agm063213036).

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 agm063213036
data_agm063213036
_cell_length_a     6.73157
_cell_length_b     6.73157
_cell_length_c     6.02436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15590
_cell_volume       163.69469
_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
  Al1 Al 0.32915 0.67085 0.75379 1.00000
  Al2 Al 0.32915 0.67085 0.24621 1.00000
  Al3 Al 0.00000 0.00000 0.24302 1.00000
  Al4 Al 0.00000 0.00000 0.75698 1.00000
  Al5 Al 0.67085 0.32915 0.75379 1.00000
  Al6 Al 0.67085 0.32915 0.24621 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.16464 0.83536 0.00000 1.00000
  Ru2 Ru 0.83606 0.16394 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.16394 0.83606 0.50000 1.00000
  Ru5 Ru 0.83536 0.16464 0.00000 1.00000
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