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Zr5Pd2Ru

Alexandria ALEX

Alex-ID: agm005999988 · Space group: Pbam (#55)

Basic Information

Formula
Zr5Pd2Ru
Alex-ID
agm005999988
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
314.73
ų
Cell a
4.7229
Å
Cell b
5.9654
Å
Cell c
11.1708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pd2Ru
Zr
10.00 · 62.5%
Pd
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
-0.4204
eV/atom
Corrected total energy
-131.5307
eV
Raw total energy
-131.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.6358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_956_spg55

Decomposition

Zr2Pd ZrRu

Computed at

2023-09-06 09:57:31

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: agm005999988).

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 agm005999988
data_agm005999988
_cell_length_a     4.72294
_cell_length_b     5.96544
_cell_length_c     11.17083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.73176
_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
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.85223 0.22490 1.00000
  Zr4 Zr 0.00000 0.14777 0.77510 1.00000
  Zr5 Zr 0.00000 0.64777 0.72490 1.00000
  Zr6 Zr 0.00000 0.35223 0.27510 1.00000
  Zr7 Zr 0.50000 0.64994 0.38475 1.00000
  Zr8 Zr 0.50000 0.35006 0.61525 1.00000
  Zr9 Zr 0.50000 0.85006 0.88475 1.00000
  Zr10 Zr 0.50000 0.14994 0.11525 1.00000
  Pd1 Pd 0.50000 0.62273 0.12534 1.00000
  Pd2 Pd 0.50000 0.37727 0.87466 1.00000
  Pd3 Pd 0.50000 0.87727 0.62534 1.00000
  Pd4 Pd 0.50000 0.12273 0.37466 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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