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Li2PmPb

Alexandria ALEX

Alex-ID: agm005651967 · Space group: Pnma (#62)

Basic Information

Formula
Li2PmPb
Alex-ID
agm005651967
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
378.45
ų
Cell a
6.0314
Å
Cell b
6.9418
Å
Cell c
9.0389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmPb
Li
8.00 · 50.0%
Pm
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-53.7502
eV
Raw total energy
-53.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
9.9514
Total magnetisation
2.3121
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

LiPmPb Li

Computed at

2023-07-12 05:15:52.983367

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: agm005651967).

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 agm005651967
data_agm005651967
_cell_length_a     6.03137
_cell_length_b     6.94183
_cell_length_c     9.03893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.44867
_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 0.88208 0.05649 0.17688 1.00000
  Li2 Li 0.38208 0.94351 0.32312 1.00000
  Li3 Li 0.11792 0.55649 0.82312 1.00000
  Li4 Li 0.61792 0.44351 0.67688 1.00000
  Li5 Li 0.11792 0.94351 0.82312 1.00000
  Li6 Li 0.61792 0.05649 0.67688 1.00000
  Li7 Li 0.88208 0.44351 0.17688 1.00000
  Li8 Li 0.38208 0.55649 0.32312 1.00000
  Pm1 Pm 0.37152 0.25000 0.05707 1.00000
  Pm2 Pm 0.87152 0.75000 0.44293 1.00000
  Pm3 Pm 0.62848 0.75000 0.94293 1.00000
  Pm4 Pm 0.12848 0.25000 0.55707 1.00000
  Pb1 Pb 0.65004 0.25000 0.39943 1.00000
  Pb2 Pb 0.15004 0.75000 0.10057 1.00000
  Pb3 Pb 0.34996 0.75000 0.60057 1.00000
  Pb4 Pb 0.84996 0.25000 0.89943 1.00000
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