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Pr8Ni2Pd

Alexandria ALEX

Alex-ID: agm003530462 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Ni2Pd
Alex-ID
agm003530462
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
315.11
ų
Cell a
5.2539
Å
Cell b
6.7853
Å
Cell c
9.6678
Å
α angle
107.48
°
β angle
105.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ni2Pd
Pr
8.00 · 72.7%
Ni
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-57.3162
eV
Raw total energy
-57.3162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0805
eV
DOS at Fermi level
11.1078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pr7Pd3 Pr3Ni PrNi

Computed at

2022-04-25 18:01:21.222995

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: agm003530462).

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 agm003530462
data_agm003530462
_cell_length_a     5.25395
_cell_length_b     6.78531
_cell_length_c     9.66780
_cell_angle_alpha  107.48285
_cell_angle_beta   105.76688
_cell_angle_gamma  90.00000
_cell_volume       315.11139
_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 0.40770 0.53131 0.81540 1.00000
  Pr2 Pr 0.67871 0.00649 0.35743 1.00000
  Pr3 Pr 0.80185 0.64590 0.60370 1.00000
  Pr4 Pr 0.96682 0.20686 0.93363 1.00000
  Pr5 Pr 0.19815 0.35410 0.39630 1.00000
  Pr6 Pr 0.32129 0.99351 0.64257 1.00000
  Pr7 Pr 0.59230 0.46869 0.18460 1.00000
  Pr8 Pr 0.03319 0.79314 0.06637 1.00000
  Ni1 Ni 0.82818 0.25568 0.65637 1.00000
  Ni2 Ni 0.17182 0.74432 0.34363 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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