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HEAS Data Platform · Materials Science Database

Ni8Pb

Alexandria ALEX

Alex-ID: agm005504407 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni8Pb
Alex-ID
agm005504407
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.61
ų
Cell a
5.7696
Å
Cell b
5.7696
Å
Cell c
5.7696
Å
α angle
95.78
°
β angle
95.78
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8Pb
Ni
8.00 · 88.9%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
0.1183
eV/atom
Corrected total energy
-48.9145
eV
Raw total energy
-48.9145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
16.8463
Total magnetisation
2.8960
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Pb Ni

Computed at

2023-03-19 14:05:50.951320

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: agm005504407).

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 agm005504407
data_agm005504407
_cell_length_a     5.76959
_cell_length_b     5.76959
_cell_length_c     5.76959
_cell_angle_alpha  95.77774
_cell_angle_beta   95.77774
_cell_angle_gamma  143.00238
_cell_volume       109.60588
_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 0.67723 0.32277 0.00000 1.00000
  Ni2 Ni 0.32277 0.67723 0.00000 1.00000
  Ni3 Ni 0.00000 0.65616 0.65616 1.00000
  Ni4 Ni 0.32277 0.32277 0.64555 1.00000
  Ni5 Ni 0.65616 0.00000 0.65616 1.00000
  Ni6 Ni 0.67723 0.67723 0.35445 1.00000
  Ni7 Ni 0.00000 0.34384 0.34384 1.00000
  Ni8 Ni 0.34384 0.00000 0.34384 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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