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NiPb2

Alexandria ALEX

Alex-ID: agm005448050 · Space group: Cmcm (#63)

Basic Information

Formula
NiPb2
Alex-ID
agm005448050
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.76
ų
Cell a
9.0697
Å
Cell b
9.0697
Å
Cell c
4.7338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPb2
Ni
2.00 · 33.3%
Pb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
0.1947
eV/atom
Corrected total energy
-25.2331
eV
Raw total energy
-25.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0769
eV
DOS at Fermi level
5.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_60_spg63

Decomposition

Pb Ni

Computed at

2023-03-21 16:35:04.382256

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: agm005448050).

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 agm005448050
data_agm005448050
_cell_length_a     9.06968
_cell_length_b     9.06968
_cell_length_c     4.73376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.49306
_cell_volume       142.75767
_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 0.94642 0.05358 0.75000 1.00000
  Ni2 Ni 0.05358 0.94642 0.25000 1.00000
  Pb1 Pb 0.56874 0.43126 0.75000 1.00000
  Pb2 Pb 0.30888 0.69112 0.75000 1.00000
  Pb3 Pb 0.69112 0.30888 0.25000 1.00000
  Pb4 Pb 0.43126 0.56874 0.25000 1.00000
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