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Ni4Pb5

Alexandria ALEX

Alex-ID: agm005503792 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni4Pb5
Alex-ID
agm005503792
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.09
ų
Cell a
6.6282
Å
Cell b
6.6282
Å
Cell c
6.6282
Å
α angle
99.12
°
β angle
99.12
°
γ angle
133.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Pb5
Ni
4.00 · 44.4%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4801
eV/atom
Formation energy
0.4801
eV/atom
Corrected total energy
-37.3561
eV
Raw total energy
-37.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Pb Ni

Computed at

2023-03-19 14:34:34.827561

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: agm005503792).

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 agm005503792
data_agm005503792
_cell_length_a     6.62817
_cell_length_b     6.62817
_cell_length_c     6.62817
_cell_angle_alpha  99.11742
_cell_angle_beta   99.11742
_cell_angle_gamma  133.08506
_cell_volume       195.09440
_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 0.36320 0.00000 0.36320 1.00000
  Ni2 Ni 0.63680 0.00000 0.63680 1.00000
  Ni3 Ni 0.00000 0.63680 0.63680 1.00000
  Ni4 Ni 0.00000 0.36320 0.36320 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.31460 0.68540 0.00000 1.00000
  Pb3 Pb 0.68540 0.31460 0.00000 1.00000
  Pb4 Pb 0.68540 0.68540 0.37080 1.00000
  Pb5 Pb 0.31460 0.31460 0.62920 1.00000
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