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HEAS Data Platform · Materials Science Database

Pr8NiPb2

Alexandria ALEX

Alex-ID: agm003530557 · Space group: C2/m (#12)

Basic Information

Formula
Pr8NiPb2
Alex-ID
agm003530557
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.68
ų
Cell a
5.0980
Å
Cell b
7.1557
Å
Cell c
10.2306
Å
α angle
102.92
°
β angle
104.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8NiPb2
Pr
8.00 · 72.7%
Ni
1.00 · 9.1%
Pb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.2419
eV/atom
Corrected total energy
-54.1326
eV
Raw total energy
-54.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
10.2200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pr3Ni Pr5Pb3 Pr

Computed at

2022-03-16 04:07:15.625472

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: agm003530557).

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 agm003530557
data_agm003530557
_cell_length_a     5.09803
_cell_length_b     7.15565
_cell_length_c     10.23062
_cell_angle_alpha  102.91512
_cell_angle_beta   104.42753
_cell_angle_gamma  90.00000
_cell_volume       351.68321
_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 0.40941 0.51946 0.81882 1.00000
  Pr2 Pr 0.64199 0.00898 0.28399 1.00000
  Pr3 Pr 0.78537 0.67315 0.57073 1.00000
  Pr4 Pr 0.98941 0.21844 0.97882 1.00000
  Pr5 Pr 0.21463 0.32685 0.42927 1.00000
  Pr6 Pr 0.35801 0.99102 0.71601 1.00000
  Pr7 Pr 0.59059 0.48054 0.18118 1.00000
  Pr8 Pr 0.01059 0.78156 0.02118 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.81820 0.23421 0.63639 1.00000
  Pb2 Pb 0.18180 0.76579 0.36361 1.00000
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