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La4NdPb

Alexandria ALEX

Alex-ID: agm005887239 · Space group: Cmmm (#65)

Basic Information

Formula
La4NdPb
Alex-ID
agm005887239
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.35
ų
Cell a
5.0188
Å
Cell b
5.0201
Å
Cell c
8.4901
Å
α angle
90.00
°
β angle
107.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdPb
La
4.00 · 66.7%
Nd
1.00 · 16.7%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-29.4288
eV
Raw total energy
-29.4288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1401_spg38

Decomposition

LaNd La3Pb

Computed at

2023-07-28 18:19:28.990641

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: agm005887239).

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 agm005887239
data_agm005887239
_cell_length_a     5.01881
_cell_length_b     5.02011
_cell_length_c     8.49009
_cell_angle_alpha  89.99999
_cell_angle_beta   107.19165
_cell_angle_gamma  90.00000
_cell_volume       204.35059
_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 0.33787 0.00000 0.67575 1.00000
  La2 La 0.66213 1.00000 0.32425 1.00000
  La3 La 0.84290 0.50000 0.68581 1.00000
  La4 La 0.15710 0.50000 0.31419 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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