Navigation

HEAS Data Platform · Materials Science Database

Y5Pd2Ru

Alexandria ALEX

Alex-ID: agm005999530 · Space group: Pbam (#55)

Basic Information

Formula
Y5Pd2Ru
Alex-ID
agm005999530
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
400.32
ų
Cell a
4.2780
Å
Cell b
7.8272
Å
Cell c
11.9553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Pd2Ru
Y
10.00 · 62.5%
Pd
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.5716
eV/atom
Corrected total energy
-113.0997
eV
Raw total energy
-113.0997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Y3Ru YPd

Computed at

2023-09-05 21:22:45

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: agm005999530).

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 agm005999530
data_agm005999530
_cell_length_a     4.27797
_cell_length_b     7.82723
_cell_length_c     11.95531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.31949
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.00000 0.84135 0.20073 1.00000
  Y4 Y 0.00000 0.15865 0.79927 1.00000
  Y5 Y 0.00000 0.65865 0.70073 1.00000
  Y6 Y 0.00000 0.34135 0.29927 1.00000
  Y7 Y 0.50000 0.67944 0.41466 1.00000
  Y8 Y 0.50000 0.32056 0.58534 1.00000
  Y9 Y 0.50000 0.82056 0.91466 1.00000
  Y10 Y 0.50000 0.17944 0.08534 1.00000
  Pd1 Pd 0.50000 0.55199 0.16970 1.00000
  Pd2 Pd 0.50000 0.44801 0.83030 1.00000
  Pd3 Pd 0.50000 0.94801 0.66970 1.00000
  Pd4 Pd 0.50000 0.05199 0.33030 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link