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La5NdPb6

Alexandria ALEX

Alex-ID: agm006116712 · Space group: Cmmm (#65)

Basic Information

Formula
La5NdPb6
Alex-ID
agm006116712
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
375.55
ų
Cell a
5.1546
Å
Cell b
9.3393
Å
Cell c
8.2159
Å
α angle
90.00
°
β angle
71.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdPb6
Pb
6.00 · 50.0%
Nd
1.00 · 8.3%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.5767
eV/atom
Corrected total energy
-58.5803
eV
Raw total energy
-58.5803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4147
Total magnetisation
-0.0464
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

La2Nd3Pb4 LaPb2 LaPb

Computed at

2023-08-29 20:37:34.230311

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: agm006116712).

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 agm006116712
data_agm006116712
_cell_length_a     5.15457
_cell_length_b     9.33930
_cell_length_c     8.21592
_cell_angle_alpha  90.00001
_cell_angle_beta   71.71799
_cell_angle_gamma  90.00003
_cell_volume       375.55127
_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
  Pb1 Pb 0.83460 0.75125 0.33088 1.00000
  Pb2 Pb 0.83452 0.24875 0.33088 1.00000
  Pb3 Pb 0.49993 0.24888 1.00000 1.00000
  Pb4 Pb 0.50007 0.75112 0.00000 1.00000
  Pb5 Pb 0.16548 0.75125 0.66912 1.00000
  Pb6 Pb 0.16540 0.24875 0.66912 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  La1 La 0.66720 0.50000 0.66560 1.00000
  La2 La 0.33374 1.00000 0.33252 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66626 0.00000 0.66748 1.00000
  La5 La 0.33280 0.50000 0.33440 1.00000
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