Navigation

HEAS Data Platform · Materials Science Database

La3Pb4

Alexandria ALEX

Alex-ID: agm005534151 · Space group: Cmcm (#63)

Basic Information

Formula
La3Pb4
Alex-ID
agm005534151
Elements
2
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
466.49
ų
Cell a
4.6629
Å
Cell b
6.5132
Å
Cell c
16.4502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pb4
La
6.00 · 42.9%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5718
eV/atom
Corrected total energy
-67.2363
eV
Raw total energy
-67.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_71_spg8

Decomposition

LaPb LaPb2

Computed at

2023-05-27 21:35:49.681421

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: agm005534151).

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 agm005534151
data_agm005534151
_cell_length_a     4.66287
_cell_length_b     6.51316
_cell_length_c     16.45022
_cell_angle_alpha  90.00097
_cell_angle_beta   90.00000
_cell_angle_gamma  110.97483
_cell_volume       466.48913
_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 0.66835 0.33669 0.09780 1.00000
  La2 La 0.33407 0.66814 0.90283 1.00000
  La3 La 0.66827 0.33655 0.40291 1.00000
  La4 La 0.33394 0.66789 0.59785 1.00000
  La5 La 0.94278 0.88556 0.25040 1.00000
  La6 La 0.05957 0.11914 0.75037 1.00000
  Pb1 Pb 0.20911 0.41822 0.25030 1.00000
  Pb2 Pb 0.79322 0.58644 0.75032 1.00000
  Pb3 Pb 0.37822 0.75644 0.10832 1.00000
  Pb4 Pb 0.00122 0.00244 0.00034 1.00000
  Pb5 Pb 0.37807 0.75614 0.39236 1.00000
  Pb6 Pb 0.62421 0.24842 0.89233 1.00000
  Pb7 Pb 0.00109 0.00219 0.50033 1.00000
  Pb8 Pb 0.62403 0.24807 0.60837 1.00000
Get direct link