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Nd8SiPb6

Alexandria ALEX

Alex-ID: agm072610698 · Space group: R-3 (#148)

Basic Information

Formula
Nd8SiPb6
Alex-ID
agm072610698
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
499.88
ų
Cell a
8.2709
Å
Cell b
8.2709
Å
Cell c
8.2709
Å
α angle
72.38
°
β angle
72.38
°
γ angle
72.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SiPb6
Nd
8.00 · 53.3%
Si
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.4778
eV/atom
Corrected total energy
-73.0191
eV
Raw total energy
-73.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
10.8397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Nd5Pb4 NdSi NdPb

Computed at

2024-10-07 07:54:23.262164

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: agm072610698).

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 agm072610698
data_agm072610698
_cell_length_a     8.27089
_cell_length_b     8.27089
_cell_length_c     8.27089
_cell_angle_alpha  72.37971
_cell_angle_beta   72.37971
_cell_angle_gamma  72.37971
_cell_volume       499.88052
_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 0.69976 0.69976 0.69976 1.00000
  Nd2 Nd 0.30024 0.30024 0.30024 1.00000
  Nd3 Nd 0.15586 0.66988 0.90070 1.00000
  Nd4 Nd 0.66988 0.90070 0.15586 1.00000
  Nd5 Nd 0.90070 0.15586 0.66988 1.00000
  Nd6 Nd 0.84414 0.33012 0.09930 1.00000
  Nd7 Nd 0.33012 0.09930 0.84414 1.00000
  Nd8 Nd 0.09930 0.84414 0.33012 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.89568 0.53596 0.34959 1.00000
  Pb2 Pb 0.53596 0.34959 0.89568 1.00000
  Pb3 Pb 0.34959 0.89568 0.53596 1.00000
  Pb4 Pb 0.10432 0.46404 0.65041 1.00000
  Pb5 Pb 0.46404 0.65041 0.10432 1.00000
  Pb6 Pb 0.65041 0.10432 0.46404 1.00000
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