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La2NdPb2

Alexandria ALEX

Alex-ID: agm003399991 · Space group: C2/m (#12)

Basic Information

Formula
La2NdPb2
Alex-ID
agm003399991
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.35
ų
Cell a
4.9904
Å
Cell b
7.0896
Å
Cell c
10.7787
Å
α angle
77.43
°
β angle
76.61
°
γ angle
69.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2NdPb2
La
4.00 · 40.0%
Nd
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-48.7881
eV
Raw total energy
-48.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
9.8422
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2_1019_spg12

Decomposition

La4Pb3 La4NdPb3 Nd5Pb3

Computed at

2022-02-11 00:29:07.743505

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: agm003399991).

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 agm003399991
data_agm003399991
_cell_length_a     4.99041
_cell_length_b     7.08955
_cell_length_c     10.77874
_cell_angle_alpha  77.42898
_cell_angle_beta   76.61500
_cell_angle_gamma  69.39304
_cell_volume       343.34843
_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 0.31781 0.27571 0.08868 1.00000
  La2 La 0.49210 0.33914 0.67666 1.00000
  La3 La 0.68219 0.72429 0.91132 1.00000
  La4 La 0.50790 0.66086 0.32334 1.00000
  Nd1 Nd 0.78986 0.07456 0.34571 1.00000
  Nd2 Nd 0.21014 0.92544 0.65429 1.00000
  Pb1 Pb 0.95794 0.19424 0.88989 1.00000
  Pb2 Pb 0.13117 0.31415 0.42350 1.00000
  Pb3 Pb 0.04206 0.80576 0.11011 1.00000
  Pb4 Pb 0.86883 0.68585 0.57650 1.00000
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