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Nd8Pb6I

Alexandria ALEX

Alex-ID: agm072742016 · Space group: R-3 (#148)

Basic Information

Formula
Nd8Pb6I
Alex-ID
agm072742016
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
519.50
ų
Cell a
8.5098
Å
Cell b
8.5098
Å
Cell c
8.5098
Å
α angle
69.17
°
β angle
69.17
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Pb6I
Nd
8.00 · 53.3%
Pb
6.00 · 40.0%
I
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.5301
eV/atom
Corrected total energy
-69.9304
eV
Raw total energy
-69.9304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd5Pb4 Nd4Pb3 Nd2PbI2

Computed at

2024-10-06 12:48:27.533348

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: agm072742016).

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 agm072742016
data_agm072742016
_cell_length_a     8.50977
_cell_length_b     8.50977
_cell_length_c     8.50977
_cell_angle_alpha  69.17324
_cell_angle_beta   69.17324
_cell_angle_gamma  69.17324
_cell_volume       519.49734
_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 0.66864 0.66864 0.66864 1.00000
  Nd2 Nd 0.33136 0.33136 0.33136 1.00000
  Nd3 Nd 0.18391 0.63702 0.89967 1.00000
  Nd4 Nd 0.63702 0.89967 0.18391 1.00000
  Nd5 Nd 0.89967 0.18391 0.63702 1.00000
  Nd6 Nd 0.81609 0.36297 0.10033 1.00000
  Nd7 Nd 0.36297 0.10033 0.81609 1.00000
  Nd8 Nd 0.10033 0.81609 0.36297 1.00000
  Pb1 Pb 0.92404 0.53982 0.30886 1.00000
  Pb2 Pb 0.53982 0.30886 0.92404 1.00000
  Pb3 Pb 0.30886 0.92404 0.53982 1.00000
  Pb4 Pb 0.07596 0.46018 0.69114 1.00000
  Pb5 Pb 0.46018 0.69114 0.07596 1.00000
  Pb6 Pb 0.69114 0.07596 0.46018 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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