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La12Nd6Pb

Alexandria ALEX

Alex-ID: agm006111885 · Space group: R-3m (#166)

Basic Information

Formula
La12Nd6Pb
Alex-ID
agm006111885
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
691.67
ų
Cell a
8.9705
Å
Cell b
8.9705
Å
Cell c
8.9705
Å
α angle
99.04
°
β angle
99.04
°
γ angle
99.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Nd6Pb
La
12.00 · 63.2%
Nd
6.00 · 31.6%
Pb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-90.6670
eV
Raw total energy
-90.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

La2Nd LaNd La3Pb

Computed at

2023-08-25 22:43:20.939268

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: agm006111885).

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 agm006111885
data_agm006111885
_cell_length_a     8.97052
_cell_length_b     8.97051
_cell_length_c     8.97051
_cell_angle_alpha  99.04354
_cell_angle_beta   99.04356
_cell_angle_gamma  99.04355
_cell_volume       691.67129
_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
  La1 La 0.58140 0.16822 0.58143 1.00000
  La2 La 0.16822 0.58143 0.58140 1.00000
  La3 La 0.58143 0.58140 0.16822 1.00000
  La4 La 0.41860 0.83178 0.41857 1.00000
  La5 La 0.83178 0.41857 0.41860 1.00000
  La6 La 0.41857 0.41860 0.83178 1.00000
  La7 La 0.25906 0.99987 0.74098 1.00000
  La8 La 0.25902 0.74094 0.00013 1.00000
  La9 La 0.00013 0.25902 0.74094 1.00000
  La10 La 0.74094 0.00013 0.25902 1.00000
  La11 La 0.74098 0.25906 0.99987 1.00000
  La12 La 0.99987 0.74098 0.25906 1.00000
  Nd1 Nd 0.13714 0.13690 0.40533 1.00000
  Nd2 Nd 0.86310 0.59467 0.86286 1.00000
  Nd3 Nd 0.59467 0.86286 0.86310 1.00000
  Nd4 Nd 0.86286 0.86310 0.59467 1.00000
  Nd5 Nd 0.13690 0.40533 0.13714 1.00000
  Nd6 Nd 0.40533 0.13714 0.13690 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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