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RePd

Alexandria ALEX

Alex-ID: agm004458697 · Space group: Pmmn (#59)

Basic Information

Formula
RePd
Alex-ID
agm004458697
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
179.40
ų
Cell a
2.7634
Å
Cell b
4.8511
Å
Cell c
13.3824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePd
Re
6.00 · 50.0%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1797
eV/atom
Formation energy
0.1457
eV/atom
Corrected total energy
-104.0969
eV
Raw total energy
-104.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_106_spg51

Decomposition

Re3Pd Pd

Computed at

2022-05-30 11:05:10.663844

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: agm004458697).

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 agm004458697
data_agm004458697
_cell_length_a     2.76339
_cell_length_b     4.85108
_cell_length_c     13.38240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.39655
_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
  Re1 Re 0.00000 0.92134 0.83479 1.00000
  Re2 Re 0.50000 0.07866 0.66521 1.00000
  Re3 Re 0.50000 0.07866 0.33479 1.00000
  Re4 Re 0.00000 0.92134 0.16521 1.00000
  Re5 Re 0.00000 0.23718 0.50000 1.00000
  Re6 Re 0.50000 0.76282 0.00000 1.00000
  Pd1 Pd 0.00000 0.58015 0.66735 1.00000
  Pd2 Pd 0.50000 0.41985 0.83265 1.00000
  Pd3 Pd 0.50000 0.41985 0.16735 1.00000
  Pd4 Pd 0.00000 0.58015 0.33265 1.00000
  Pd5 Pd 0.00000 0.25615 0.00000 1.00000
  Pd6 Pd 0.50000 0.74385 0.50000 1.00000
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