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Pa2B(Pd2Ru)2

Alexandria ALEX

Alex-ID: agm024697551 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa2B(Pd2Ru)2
Alex-ID
agm024697551
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.97
ų
Cell a
5.9988
Å
Cell b
5.9988
Å
Cell c
5.9988
Å
α angle
122.30
°
β angle
122.30
°
γ angle
86.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2B(Pd2Ru)2
Pa
2.00 · 22.2%
B
1.00 · 11.1%
Pd
4.00 · 44.4%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.6347
eV/atom
Corrected total energy
-70.7098
eV
Raw total energy
-70.7098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_264_spg12

Decomposition

PaB4Ru Pa(BRu)4 PaBRu3 Pa2Pd5Ru

Computed at

2024-09-25 15:54:03.341903

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: agm024697551).

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 agm024697551
data_agm024697551
_cell_length_a     5.99882
_cell_length_b     5.99882
_cell_length_c     5.99882
_cell_angle_alpha  122.29680
_cell_angle_beta   122.29680
_cell_angle_gamma  86.06583
_cell_volume       146.96857
_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
  Pa1 Pa 0.25000 0.75000 0.50000 1.00000
  Pa2 Pa 0.75000 0.25000 0.50000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.73970 0.73970 0.47939 1.00000
  Pd2 Pd 0.26030 0.73970 0.00000 1.00000
  Pd3 Pd 0.26030 0.26030 0.52061 1.00000
  Pd4 Pd 0.73970 0.26030 0.00000 1.00000
  Ru1 Ru 0.75332 0.75332 0.00000 1.00000
  Ru2 Ru 0.24668 0.24668 0.00000 1.00000
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