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Pr3(NiPb2)2

Alexandria ALEX

Alex-ID: agm005662918 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NiPb2)2
Alex-ID
agm005662918
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.66
ų
Cell a
4.5939
Å
Cell b
6.3324
Å
Cell c
9.8440
Å
α angle
63.35
°
β angle
76.51
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NiPb2)2
Pr
3.00 · 33.3%
Ni
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4142
eV/atom
Corrected total energy
-44.4806
eV
Raw total energy
-44.4806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

PrNi5 Pr3Pb4 PrPb3

Computed at

2023-06-27 17:30:36.264579

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: agm005662918).

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 agm005662918
data_agm005662918
_cell_length_a     4.59387
_cell_length_b     6.33244
_cell_length_c     9.84404
_cell_angle_alpha  63.35030
_cell_angle_beta   76.50664
_cell_angle_gamma  68.73232
_cell_volume       237.65506
_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 0.37141 0.56977 0.68741 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62859 0.43023 0.31259 1.00000
  Ni1 Ni 0.29090 0.00736 0.41084 1.00000
  Ni2 Ni 0.70910 0.99264 0.58916 1.00000
  Pb1 Pb 0.29719 0.30996 0.09566 1.00000
  Pb2 Pb 0.70281 0.69004 0.90434 1.00000
  Pb3 Pb 0.08784 0.20482 0.61950 1.00000
  Pb4 Pb 0.91216 0.79518 0.38050 1.00000
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