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La3Pb

Alexandria ALEX

Alex-ID: agm008134014 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La3Pb
Alex-ID
agm008134014
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
267.20
ų
Cell a
6.9363
Å
Cell b
6.9363
Å
Cell c
5.5544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pb
La
6.00 · 75.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
-0.3161
eV/atom
Corrected total energy
-39.5101
eV
Raw total energy
-39.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1859_spg59

Decomposition

La3Pb

Computed at

2024-03-06 13:47:58.327420

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: agm008134014).

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 agm008134014
data_agm008134014
_cell_length_a     6.93627
_cell_length_b     6.93627
_cell_length_c     5.55436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.14318
_cell_volume       267.20029
_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 0.08454 0.91546 0.25000 1.00000
  La2 La 0.57372 0.80741 0.25000 1.00000
  La3 La 0.19259 0.42628 0.25000 1.00000
  La4 La 0.91546 0.08454 0.75000 1.00000
  La5 La 0.42628 0.19259 0.75000 1.00000
  La6 La 0.80741 0.57372 0.75000 1.00000
  Pb1 Pb 0.70512 0.29488 0.25000 1.00000
  Pb2 Pb 0.29488 0.70512 0.75000 1.00000
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