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Pr5(OsPd)2

Alexandria ALEX

Alex-ID: agm009673166 · Space group: Cmce (#64)

Basic Information

Formula
Pr5(OsPd)2
Alex-ID
agm009673166
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
468.05
ų
Cell a
8.7316
Å
Cell b
8.7316
Å
Cell c
7.6930
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(OsPd)2
Pr
10.00 · 55.6%
Os
4.00 · 22.2%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.3108
eV/atom
Corrected total energy
-119.1242
eV
Raw total energy
-119.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

PrOs2 Pr5Os2 PrPd

Computed at

2024-03-31 14:20:35

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: agm009673166).

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 agm009673166
data_agm009673166
_cell_length_a     8.73164
_cell_length_b     8.73164
_cell_length_c     7.69304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.06122
_cell_volume       468.04547
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.31792 0.04777 0.67778 1.00000
  Pr4 Pr 0.95223 0.68208 0.32222 1.00000
  Pr5 Pr 0.45223 0.18208 0.17778 1.00000
  Pr6 Pr 0.81792 0.54777 0.82222 1.00000
  Pr7 Pr 0.68208 0.95223 0.32222 1.00000
  Pr8 Pr 0.04777 0.31792 0.67778 1.00000
  Pr9 Pr 0.54777 0.81792 0.82222 1.00000
  Pr10 Pr 0.18208 0.45223 0.17778 1.00000
  Os1 Os 0.38546 0.38546 0.88994 1.00000
  Os2 Os 0.61454 0.61454 0.11006 1.00000
  Os3 Os 0.11454 0.11454 0.38994 1.00000
  Os4 Os 0.88546 0.88546 0.61006 1.00000
  Pd1 Pd 0.71361 0.28639 0.50000 1.00000
  Pd2 Pd 0.21361 0.78639 0.00000 1.00000
  Pd3 Pd 0.28639 0.71361 0.50000 1.00000
  Pd4 Pd 0.78639 0.21361 0.00000 1.00000
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