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La8Nd5Pb

Alexandria ALEX

Alex-ID: agm006110115 · Space group: C2 (#5)

Basic Information

Formula
La8Nd5Pb
Alex-ID
agm006110115
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
505.59
ų
Cell a
9.1422
Å
Cell b
9.0841
Å
Cell c
9.1422
Å
α angle
84.38
°
β angle
124.41
°
γ angle
122.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Nd5Pb
La
8.00 · 57.1%
Nd
5.00 · 35.7%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1618
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-66.3596
eV
Raw total energy
-66.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

LaNd La3Pb

Computed at

2023-08-11 12:22:54.300640

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: agm006110115).

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 agm006110115
data_agm006110115
_cell_length_a     9.14223
_cell_length_b     9.08411
_cell_length_c     9.14224
_cell_angle_alpha  84.37553
_cell_angle_beta   124.41140
_cell_angle_gamma  122.38878
_cell_volume       505.58918
_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 0.14178 0.74995 0.05722 1.00000
  La2 La 0.97527 0.06261 0.54916 1.00000
  La3 La 0.05838 0.46209 0.35665 1.00000
  La4 La 0.62846 0.37711 0.85427 1.00000
  La5 La 0.47716 0.62290 0.25135 1.00000
  La6 La 0.48654 0.93739 0.91266 1.00000
  La7 La 0.30727 0.25005 0.39184 1.00000
  La8 La 0.89455 0.53790 0.59628 1.00000
  Nd1 Nd 0.96065 0.23000 0.93033 1.00000
  Nd2 Nd 0.88124 0.78039 0.20010 1.00000
  Nd3 Nd 0.70033 0.77000 0.73065 1.00000
  Nd4 Nd 0.49534 1.00000 0.49534 1.00000
  Nd5 Nd 0.41972 0.21961 0.10085 1.00000
  Pb1 Pb 0.32331 0.50000 0.82331 1.00000
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