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La3Pd4Pb

Alexandria ALEX

Alex-ID: agm003550797 · Space group: Immm (#71)

Basic Information

Formula
La3Pd4Pb
Alex-ID
agm003550797
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.90
ų
Cell a
3.9802
Å
Cell b
6.7898
Å
Cell c
8.6399
Å
α angle
113.11
°
β angle
103.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pd4Pb
La
3.00 · 37.5%
Pd
4.00 · 50.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-0.6835
eV/atom
Corrected total energy
-44.7301
eV
Raw total energy
-44.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

La2Pd2Pb La3Pd5 La8Pd24Pb

Computed at

2022-03-22 22:24:19.756490

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: agm003550797).

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 agm003550797
data_agm003550797
_cell_length_a     3.98022
_cell_length_b     6.78979
_cell_length_c     8.63986
_cell_angle_alpha  113.11415
_cell_angle_beta   103.31714
_cell_angle_gamma  90.00000
_cell_volume       207.90376
_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 0.00000 0.50000 0.00000 1.00000
  La2 La 0.18855 0.18833 0.37709 1.00000
  La3 La 0.81145 0.81167 0.62291 1.00000
  Pd1 Pd 0.37023 0.56814 0.74047 1.00000
  Pd2 Pd 0.62977 0.43186 0.25953 1.00000
  Pd3 Pd 0.62967 0.82683 0.25934 1.00000
  Pd4 Pd 0.37033 0.17317 0.74066 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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