Navigation

HEAS Data Platform · Materials Science Database

La3(NdPb4)2

Alexandria ALEX

Alex-ID: agm010218183 · Space group: P-1 (#2)

Basic Information

Formula
La3(NdPb4)2
Alex-ID
agm010218183
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
414.89
ų
Cell a
6.5056
Å
Cell b
7.3025
Å
Cell c
9.2016
Å
α angle
104.04
°
β angle
93.69
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdPb4)2
La
3.00 · 23.1%
Nd
2.00 · 15.4%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.4203
eV/atom
Corrected total energy
-59.4571
eV
Raw total energy
-59.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_309_spg12

Decomposition

NdPb LaPb2

Computed at

2024-03-06 15:30:34.663370

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: agm010218183).

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 agm010218183
data_agm010218183
_cell_length_a     6.50560
_cell_length_b     7.30246
_cell_length_c     9.20160
_cell_angle_alpha  104.03739
_cell_angle_beta   93.68923
_cell_angle_gamma  100.10186
_cell_volume       414.88813
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.16265 0.77732 0.97547 1.00000
  La3 La 0.83735 0.22268 0.02453 1.00000
  Nd1 Nd 0.75749 0.56236 0.42104 1.00000
  Nd2 Nd 0.24251 0.43764 0.57896 1.00000
  Pb1 Pb 0.66133 0.70079 0.10350 1.00000
  Pb2 Pb 0.33867 0.29921 0.89650 1.00000
  Pb3 Pb 0.21830 0.59120 0.27158 1.00000
  Pb4 Pb 0.78170 0.40880 0.72842 1.00000
  Pb5 Pb 0.96199 0.05072 0.33781 1.00000
  Pb6 Pb 0.39907 0.19614 0.21906 1.00000
  Pb7 Pb 0.60093 0.80386 0.78094 1.00000
  Pb8 Pb 0.03801 0.94928 0.66219 1.00000
Get direct link