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Pr3IrPd

Alexandria ALEX

Alex-ID: agm005837745 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Pr3IrPd
Alex-ID
agm005837745
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
558.41
ų
Cell a
4.2736
Å
Cell b
8.0225
Å
Cell c
16.2872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3IrPd
Pr
12.00 · 60.0%
Ir
4.00 · 20.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.6155
eV/atom
Corrected total energy
-125.9322
eV
Raw total energy
-125.9322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
12.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

Pr7Ir3 Pr5Ir3 PrPd

Computed at

2023-07-05 10:28:11.184513

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: agm005837745).

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 agm005837745
data_agm005837745
_cell_length_a     4.27365
_cell_length_b     8.02246
_cell_length_c     16.28720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.40996
_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 0.25000 0.36697 0.56153 1.00000
  Pr2 Pr 0.75000 0.82756 0.21969 1.00000
  Pr3 Pr 0.75000 0.47846 0.90223 1.00000
  Pr4 Pr 0.75000 0.97846 0.59777 1.00000
  Pr5 Pr 0.75000 0.63303 0.43847 1.00000
  Pr6 Pr 0.25000 0.02154 0.40223 1.00000
  Pr7 Pr 0.25000 0.86697 0.93847 1.00000
  Pr8 Pr 0.75000 0.32756 0.28031 1.00000
  Pr9 Pr 0.25000 0.67244 0.71969 1.00000
  Pr10 Pr 0.25000 0.17244 0.78031 1.00000
  Pr11 Pr 0.75000 0.13303 0.06153 1.00000
  Pr12 Pr 0.25000 0.52154 0.09777 1.00000
  Ir1 Ir 0.25000 0.25677 0.95654 1.00000
  Ir2 Ir 0.25000 0.75677 0.54346 1.00000
  Ir3 Ir 0.75000 0.24323 0.45654 1.00000
  Ir4 Ir 0.75000 0.74323 0.04346 1.00000
  Pd1 Pd 0.75000 0.88711 0.79241 1.00000
  Pd2 Pd 0.25000 0.11289 0.20759 1.00000
  Pd3 Pd 0.75000 0.38711 0.70759 1.00000
  Pd4 Pd 0.25000 0.61289 0.29241 1.00000
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