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LaPb

Alexandria ALEX

Alex-ID: agm005490366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LaPb
Alex-ID
agm005490366
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
270.78
ų
Cell a
5.6162
Å
Cell b
5.6162
Å
Cell c
9.9131
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPb
La
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3956
eV/atom
Formation energy
-0.2145
eV/atom
Corrected total energy
-36.2590
eV
Raw total energy
-36.2590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
11.7100
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

LaPb

Computed at

2023-03-19 00:42:35.284443

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: agm005490366).

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 agm005490366
data_agm005490366
_cell_length_a     5.61619
_cell_length_b     5.61619
_cell_length_c     9.91311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       270.78419
_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 0.33333 0.66667 0.09771 1.00000
  La2 La 0.66667 0.33333 0.59771 1.00000
  La3 La 0.66667 0.33333 0.90229 1.00000
  La4 La 0.33333 0.66667 0.40229 1.00000
  Pb1 Pb 0.00000 0.00000 0.25000 1.00000
  Pb2 Pb 0.00000 0.00000 0.75000 1.00000
  Pb3 Pb 0.33333 0.66667 0.75000 1.00000
  Pb4 Pb 0.66667 0.33333 0.25000 1.00000
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