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Nd6Ir8Pb

Alexandria ALEX

Alex-ID: agm072329326 · Space group: P-1 (#2)

Basic Information

Formula
Nd6Ir8Pb
Alex-ID
agm072329326
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.35
ų
Cell a
5.5858
Å
Cell b
8.2768
Å
Cell c
8.5812
Å
α angle
115.36
°
β angle
87.87
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ir8Pb
Nd
6.00 · 40.0%
Ir
8.00 · 53.3%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2067
eV/atom
Formation energy
-0.4604
eV/atom
Corrected total energy
-110.1365
eV
Raw total energy
-110.1365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
12.1641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_95_spg148

Decomposition

Nd5IrPb2 Nd4Pb3 NdIr2

Computed at

2024-10-06 21:11:34.741351

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: agm072329326).

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 agm072329326
data_agm072329326
_cell_length_a     5.58578
_cell_length_b     8.27684
_cell_length_c     8.58123
_cell_angle_alpha  115.35551
_cell_angle_beta   87.87273
_cell_angle_gamma  104.29443
_cell_volume       346.34738
_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 0.28077 0.11906 0.65758 1.00000
  Nd2 Nd 0.15343 0.34304 0.39422 1.00000
  Nd3 Nd 0.39619 0.66813 0.89842 1.00000
  Nd4 Nd 0.71923 0.88094 0.34242 1.00000
  Nd5 Nd 0.84657 0.65696 0.60578 1.00000
  Nd6 Nd 0.60381 0.33187 0.10158 1.00000
  Ir1 Ir 0.90453 0.63851 0.99777 1.00000
  Ir2 Ir 0.09547 0.36149 0.00223 1.00000
  Ir3 Ir 0.85082 0.33563 0.71260 1.00000
  Ir4 Ir 0.38201 0.75244 0.57784 1.00000
  Ir5 Ir 0.25956 0.96331 0.24274 1.00000
  Ir6 Ir 0.14918 0.66437 0.28740 1.00000
  Ir7 Ir 0.61799 0.24756 0.42216 1.00000
  Ir8 Ir 0.74044 0.03669 0.75726 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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