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NbPd2Ru

Alexandria ALEX

Alex-ID: agm005779341 · Space group: Pmma (#51)

Basic Information

Formula
NbPd2Ru
Alex-ID
agm005779341
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
124.44
ų
Cell a
3.9455
Å
Cell b
3.8179
Å
Cell c
8.2610
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPd2Ru
Nb
2.00 · 25.0%
Pd
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-61.5518
eV
Raw total energy
-61.5518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_251_spg129

Decomposition

NbPd2Ru

Computed at

2023-07-12 07:35:11.465526

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: agm005779341).

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 agm005779341
data_agm005779341
_cell_length_a     3.94548
_cell_length_b     3.81790
_cell_length_c     8.26096
_cell_angle_alpha  89.97183
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.43866
_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
  Nb1 Nb 0.75000 0.00028 0.63770 1.00000
  Nb2 Nb 0.25000 0.99972 0.36229 1.00000
  Pd1 Pd 0.75000 0.49995 0.87362 1.00000
  Pd2 Pd 0.25000 0.50005 0.12638 1.00000
  Pd3 Pd 0.25000 1.00000 0.86849 1.00000
  Pd4 Pd 0.75000 0.00000 0.13151 1.00000
  Ru1 Ru 0.25000 0.50063 0.62690 1.00000
  Ru2 Ru 0.75000 0.49937 0.37310 1.00000
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