Navigation

HEAS Data Platform · Materials Science Database

LiPr2Pb5

Alexandria ALEX

Alex-ID: agm005973751 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
LiPr2Pb5
Alex-ID
agm005973751
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
459.46
ų
Cell a
4.8828
Å
Cell b
6.9071
Å
Cell c
13.6233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2Pb5
Li
2.00 · 12.5%
Pr
4.00 · 25.0%
Pb
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-66.8165
eV
Raw total energy
-66.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

PrPb3 Pr3Pb4 LiPb

Computed at

2023-08-28 12:05:48

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: agm005973751).

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 agm005973751
data_agm005973751
_cell_length_a     4.88285
_cell_length_b     6.90712
_cell_length_c     13.62328
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.46452
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.28152 0.36591 1.00000
  Pr2 Pr 0.50000 0.71848 0.63409 1.00000
  Pr3 Pr 0.50000 0.21848 0.86591 1.00000
  Pr4 Pr 0.50000 0.78152 0.13409 1.00000
  Pb1 Pb 0.50000 0.28306 0.11280 1.00000
  Pb2 Pb 0.50000 0.71694 0.88720 1.00000
  Pb3 Pb 0.50000 0.78306 0.38720 1.00000
  Pb4 Pb 0.50000 0.21694 0.61280 1.00000
  Pb5 Pb 0.00000 0.97847 0.74187 1.00000
  Pb6 Pb 0.00000 0.02153 0.25813 1.00000
  Pb7 Pb 0.00000 0.47847 0.75813 1.00000
  Pb8 Pb 0.00000 0.52153 0.24187 1.00000
  Pb9 Pb 0.00000 0.50000 0.50000 1.00000
  Pb10 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link