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La3(NdPb2)2

Alexandria ALEX

Alex-ID: agm003340342 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdPb2)2
Alex-ID
agm003340342
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.70
ų
Cell a
5.0511
Å
Cell b
7.3842
Å
Cell c
10.5605
Å
α angle
121.99
°
β angle
90.00
°
γ angle
110.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdPb2)2
La
3.00 · 33.3%
Nd
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-43.4331
eV
Raw total energy
-43.4331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

La2Nd3Pb4 La5Pb4

Computed at

2022-01-29 18:25:37.507791

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: agm003340342).

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 agm003340342
data_agm003340342
_cell_length_a     5.05111
_cell_length_b     7.38419
_cell_length_c     10.56055
_cell_angle_alpha  121.99212
_cell_angle_beta   90.00000
_cell_angle_gamma  110.00014
_cell_volume       305.69856
_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 0.64573 0.29145 0.70020 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.35427 0.70855 0.29980 1.00000
  Nd1 Nd 0.64494 0.28988 0.31843 1.00000
  Nd2 Nd 0.35506 0.71012 0.68157 1.00000
  Pb1 Pb 0.67295 0.34589 0.03054 1.00000
  Pb2 Pb 0.32705 0.65411 0.96946 1.00000
  Pb3 Pb 0.93397 0.86794 0.58446 1.00000
  Pb4 Pb 0.06603 0.13206 0.41554 1.00000
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