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Nd6Ni2Pb

Alexandria ALEX

Alex-ID: agm005803618 · Space group: Immm (#71)

Basic Information

Formula
Nd6Ni2Pb
Alex-ID
agm005803618
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
516.73
ų
Cell a
8.7735
Å
Cell b
8.7735
Å
Cell c
8.7735
Å
α angle
106.06
°
β angle
108.00
°
γ angle
114.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ni2Pb
Nd
12.00 · 66.7%
Ni
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-92.6262
eV
Raw total energy
-92.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
19.0379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Nd12Ni6Pb Nd3Ni Nd5Pb3

Computed at

2023-07-08 22:18:40.754962

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: agm005803618).

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 agm005803618
data_agm005803618
_cell_length_a     8.77351
_cell_length_b     8.77350
_cell_length_c     8.77350
_cell_angle_alpha  106.05910
_cell_angle_beta   107.99603
_cell_angle_gamma  114.48278
_cell_volume       516.72876
_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
  Nd1 Nd 0.52169 0.70531 0.81638 1.00000
  Nd2 Nd 0.47831 0.29469 0.18362 1.00000
  Nd3 Nd 0.11107 0.29469 0.81638 1.00000
  Nd4 Nd 0.88893 0.70531 0.18362 1.00000
  Nd5 Nd 0.79357 0.77297 0.56654 1.00000
  Nd6 Nd 0.20643 0.22703 0.43346 1.00000
  Nd7 Nd 0.20643 0.77297 0.97940 1.00000
  Nd8 Nd 0.79357 0.22703 0.02060 1.00000
  Nd9 Nd 0.69065 0.36810 0.67746 1.00000
  Nd10 Nd 0.30935 0.63190 0.32254 1.00000
  Nd11 Nd 0.30935 0.98681 0.67746 1.00000
  Nd12 Nd 0.69065 0.01319 0.32254 1.00000
  Ni1 Ni 0.50000 0.38151 0.88151 1.00000
  Ni2 Ni 0.50000 0.61849 0.11849 1.00000
  Ni3 Ni 0.63592 0.00000 0.63592 1.00000
  Ni4 Ni 0.36408 1.00000 0.36408 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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