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Li2TmPb3

Alexandria ALEX

Alex-ID: agm034408129 · Space group: Cmmm (#65)

Basic Information

Formula
Li2TmPb3
Alex-ID
agm034408129
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
148.35
ų
Cell a
8.2655
Å
Cell b
8.2655
Å
Cell c
3.5662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TmPb3
Li
2.00 · 33.3%
Tm
1.00 · 16.7%
Pb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.3196
eV/atom
Corrected total energy
-21.3419
eV
Raw total energy
-21.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_871_spg71

Decomposition

Li5TmPb6 TmPb2 LiTmPb

Computed at

2025-04-15 06:34:04

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: agm034408129).

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 agm034408129
data_agm034408129
_cell_length_a     8.26550
_cell_length_b     8.26550
_cell_length_c     3.56623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.48982
_cell_volume       148.35250
_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 0.33479 0.66521 0.00000 1.00000
  Li2 Li 0.66521 0.33479 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.82239 0.17761 0.50000 1.00000
  Pb2 Pb 0.50000 0.50000 0.50000 1.00000
  Pb3 Pb 0.17761 0.82239 0.50000 1.00000
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