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Nb2PdRu2

Alexandria ALEX

Alex-ID: agm003003003 · Space group: P4/mbm (#127)

Basic Information

Formula
Nb2PdRu2
Alex-ID
agm003003003
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
168.28
ų
Cell a
7.4950
Å
Cell b
7.4950
Å
Cell c
2.9956
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2PdRu2
Ru
4.00 · 40.0%
Nb
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-87.9349
eV
Raw total energy
-87.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

NbPd2 Nb5Ru3 Nb3Ru5

Computed at

2017-11-05 19:56:58

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: agm003003003).

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 agm003003003
data_agm003003003
_cell_length_a     7.49502
_cell_length_b     7.49502
_cell_length_c     2.99559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.27830
_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 0.14424 0.64424 0.50000 1.00000
  Ru2 Ru 0.64424 0.85576 0.50000 1.00000
  Ru3 Ru 0.85576 0.35576 0.50000 1.00000
  Ru4 Ru 0.35576 0.14424 0.50000 1.00000
  Nb1 Nb 0.34706 0.84706 0.00000 1.00000
  Nb2 Nb 0.84706 0.65294 0.00000 1.00000
  Nb3 Nb 0.65294 0.15294 0.00000 1.00000
  Nb4 Nb 0.15294 0.34706 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
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