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LiPrPb5

Alexandria ALEX

Alex-ID: agm005804791 · Space group: P4/mmm (#123)

Basic Information

Formula
LiPrPb5
Alex-ID
agm005804791
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
203.76
ų
Cell a
4.7803
Å
Cell b
4.7803
Å
Cell c
8.9166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPrPb5
Li
1.00 · 14.3%
Pr
1.00 · 14.3%
Pb
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-26.9143
eV
Raw total energy
-26.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

PrPb3 Pb LiPb

Computed at

2023-07-14 08:37:45.059316

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: agm005804791).

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 agm005804791
data_agm005804791
_cell_length_a     4.78025
_cell_length_b     4.78033
_cell_length_c     8.91662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.75548
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.50000 0.79504 1.00000
  Pb2 Pb 0.00000 0.50000 0.20496 1.00000
  Pb3 Pb 0.50000 0.00000 0.79505 1.00000
  Pb4 Pb 0.50000 0.00000 0.20495 1.00000
  Pb5 Pb 0.50000 0.50000 0.50000 1.00000
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