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Pr3(Ni2Pd)2

Alexandria ALEX

Alex-ID: agm005673018 · Space group: P3m1 (#156)

Basic Information

Formula
Pr3(Ni2Pd)2
Alex-ID
agm005673018
Elements
3
Sites
18
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
363.72
ų
Cell a
4.1774
Å
Cell b
4.1774
Å
Cell c
24.0668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Ni2Pd)2
Pr
6.00 · 33.3%
Ni
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.3837
eV/atom
Corrected total energy
-102.6522
eV
Raw total energy
-102.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
19.0836
Total magnetisation
-0.5307
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

Pr5Ni19 PrNi5 PrPd

Computed at

2023-07-03 12:39:03.420830

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: agm005673018).

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 agm005673018
data_agm005673018
_cell_length_a     4.17743
_cell_length_b     4.17743
_cell_length_c     24.06684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.72058
_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 0.33333 0.66667 0.25725 1.00000
  Pr2 Pr 0.33333 0.66667 0.58696 1.00000
  Pr3 Pr 0.33333 0.66667 0.91641 1.00000
  Pr4 Pr 0.33333 0.66667 0.07608 1.00000
  Pr5 Pr 0.33333 0.66667 0.41692 1.00000
  Pr6 Pr 0.33333 0.66667 0.74642 1.00000
  Ni1 Ni 0.66667 0.33333 0.50218 1.00000
  Ni2 Ni 0.66667 0.33333 0.83108 1.00000
  Ni3 Ni 0.66667 0.33333 0.99623 1.00000
  Ni4 Ni 0.66667 0.33333 0.33825 1.00000
  Ni5 Ni 0.66667 0.33333 0.66667 1.00000
  Ni6 Ni 0.00000 0.00000 0.33669 1.00000
  Ni7 Ni 0.00000 0.00000 0.66670 1.00000
  Ni8 Ni 0.00000 0.00000 0.99537 1.00000
  Pd1 Pd 0.00000 0.00000 0.18871 1.00000
  Pd2 Pd 0.00000 0.00000 0.50224 1.00000
  Pd3 Pd 0.00000 0.00000 0.83120 1.00000
  Pd4 Pd 0.66667 0.33333 0.14465 1.00000
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