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Li3PmPb3

Alexandria ALEX

Alex-ID: agm005400733 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Li3PmPb3
Alex-ID
agm005400733
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
383.30
ų
Cell a
7.2641
Å
Cell b
7.2641
Å
Cell c
7.2641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PmPb3
Pb
6.00 · 42.9%
Li
6.00 · 42.9%
Pm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5570
eV/atom
Formation energy
0.1668
eV/atom
Corrected total energy
-40.8992
eV
Raw total energy
-40.8992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Li4Pm3Pb4 LiPb

Computed at

2022-10-04 20:07:11

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: agm005400733).

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 agm005400733
data_agm005400733
_cell_length_a     7.26407
_cell_length_b     7.26407
_cell_length_c     7.26407
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.30042
_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 0.25000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.25000 1.00000
  Pb3 Pb 0.50000 0.75000 0.00000 1.00000
  Pb4 Pb 0.75000 0.00000 0.50000 1.00000
  Pb5 Pb 0.00000 0.50000 0.75000 1.00000
  Pb6 Pb 0.50000 0.25000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
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