Navigation

HEAS Data Platform · Materials Science Database

La2NdPb3

Alexandria ALEX

Alex-ID: agm005664546 · Space group: Cmmm (#65)

Basic Information

Formula
La2NdPb3
Alex-ID
agm005664546
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
379.43
ų
Cell a
6.0026
Å
Cell b
9.5040
Å
Cell c
7.0097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdPb3
La
4.00 · 33.3%
Nd
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.5341
eV/atom
Corrected total energy
-57.9134
eV
Raw total energy
-57.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.3892
Total magnetisation
2.6063
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

LaPb2 La2Nd3Pb4 LaPb

Computed at

2023-08-29 15:56:46.610599

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: agm005664546).

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 agm005664546
data_agm005664546
_cell_length_a     6.00260
_cell_length_b     9.50400
_cell_length_c     7.00971
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99974
_cell_angle_gamma  71.59127
_cell_volume       379.43164
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.33451 0.33098 0.50000 1.00000
  La4 La 0.66549 0.66902 0.50000 1.00000
  Nd1 Nd 0.33304 0.33392 0.00000 1.00000
  Nd2 Nd 0.66696 0.66608 0.00000 1.00000
  Pb1 Pb 0.83215 0.33570 0.75830 1.00000
  Pb2 Pb 0.50000 0.00000 0.24191 1.00000
  Pb3 Pb 0.16785 0.66430 0.24170 1.00000
  Pb4 Pb 0.83215 0.33570 0.24170 1.00000
  Pb5 Pb 0.16785 0.66430 0.75830 1.00000
  Pb6 Pb 0.50000 0.00000 0.75809 1.00000
Get direct link