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PrNiPb

Alexandria ALEX

Alex-ID: agm005685236 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
PrNiPb
Alex-ID
agm005685236
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.45
ų
Cell a
4.6463
Å
Cell b
4.6176
Å
Cell c
6.9200
Å
α angle
90.00
°
β angle
90.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNiPb
Pr
2.00 · 33.3%
Ni
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.3749
eV/atom
Corrected total energy
-30.8017
eV
Raw total energy
-30.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9432_spg129

Decomposition

Pr5Ni19 PrNi5 Pr3Pb4

Computed at

2023-06-17 23:16:32.687871

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: agm005685236).

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 agm005685236
data_agm005685236
_cell_length_a     4.64628
_cell_length_b     4.61759
_cell_length_c     6.92000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.83570
_cell_angle_gamma  90.00000
_cell_volume       148.45033
_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 0.75262 0.25000 0.78435 1.00000
  Pr2 Pr 0.24738 0.75000 0.21565 1.00000
  Ni1 Ni 0.27770 0.25000 0.50019 1.00000
  Ni2 Ni 0.72230 0.75000 0.49981 1.00000
  Pb1 Pb 0.75945 0.25000 0.28394 1.00000
  Pb2 Pb 0.24055 0.75000 0.71606 1.00000
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