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HEAS Data Platform · Materials Science Database

Ni5Pb

Alexandria ALEX

Alex-ID: agm005447341 · Space group: C2/m (#12)

Basic Information

Formula
Ni5Pb
Alex-ID
agm005447341
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.27
ų
Cell a
4.4482
Å
Cell b
4.4482
Å
Cell c
5.4064
Å
α angle
74.61
°
β angle
74.61
°
γ angle
49.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Pb
Ni
5.00 · 83.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
0.1406
eV/atom
Corrected total energy
-31.7842
eV
Raw total energy
-31.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.5745
Total magnetisation
0.9948
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

Pb Ni

Computed at

2023-03-21 15:56:23.599489

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: agm005447341).

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 agm005447341
data_agm005447341
_cell_length_a     4.44815
_cell_length_b     4.44815
_cell_length_c     5.40640
_cell_angle_alpha  74.61394
_cell_angle_beta   74.61394
_cell_angle_gamma  49.03847
_cell_volume       77.26827
_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
  Ni1 Ni 0.16172 0.16172 0.69800 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.83828 0.83828 0.30200 1.00000
  Ni4 Ni 0.82427 0.82427 0.85498 1.00000
  Ni5 Ni 0.17573 0.17573 0.14502 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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