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Nd8Ir4Pb

Alexandria ALEX

Alex-ID: agm097593290 · Space group: Pm (#6)

Basic Information

Formula
Nd8Ir4Pb
Alex-ID
agm097593290
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
377.49
ų
Cell a
9.3123
Å
Cell b
4.5067
Å
Cell c
9.2652
Å
α angle
90.00
°
β angle
103.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ir4Pb
Nd
8.00 · 61.5%
Ir
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-0.4557
eV/atom
Corrected total energy
-83.2557
eV
Raw total energy
-83.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
8.9497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

Nd3IrPb Nd5Ir3

Computed at

2025-06-17 01:58:36

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: agm097593290).

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 agm097593290
data_agm097593290
_cell_length_a     9.31225
_cell_length_b     4.50668
_cell_length_c     9.26519
_cell_angle_alpha  90.00000
_cell_angle_beta   103.87696
_cell_angle_gamma  90.00000
_cell_volume       377.48599
_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 0.76510 0.00000 0.08770 1.00000
  Nd2 Nd 0.43722 0.00000 0.25328 1.00000
  Nd3 Nd 0.28042 0.00000 0.58174 1.00000
  Nd4 Nd 0.90692 0.00000 0.72187 1.00000
  Nd5 Nd 0.09089 0.50000 0.30063 1.00000
  Nd6 Nd 0.73973 0.50000 0.41114 1.00000
  Nd7 Nd 0.59415 0.50000 0.78369 1.00000
  Nd8 Nd 0.26054 0.50000 0.90963 1.00000
  Ir1 Ir 0.90543 0.50000 0.92105 1.00000
  Ir2 Ir 0.55976 0.50000 0.10198 1.00000
  Ir3 Ir 0.41058 0.50000 0.46647 1.00000
  Ir4 Ir 0.94344 0.00000 0.40804 1.00000
  Pb1 Pb 0.10582 0.00000 0.05279 1.00000
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