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Li2(ThPb)5

Alexandria ALEX

Alex-ID: agm005661237 · Space group: C2/m (#12)

Basic Information

Formula
Li2(ThPb)5
Alex-ID
agm005661237
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.63
ų
Cell a
4.7427
Å
Cell b
8.7372
Å
Cell c
9.0465
Å
α angle
76.33
°
β angle
74.80
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(ThPb)5
Li
2.00 · 16.7%
Th
5.00 · 41.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.2615
eV/atom
Corrected total energy
-62.6191
eV
Raw total energy
-62.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
8.4765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Li8Pb3 ThPb2 Th5Pb4

Computed at

2023-06-19 03:02:32.554285

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: agm005661237).

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 agm005661237
data_agm005661237
_cell_length_a     4.74267
_cell_length_b     8.73715
_cell_length_c     9.04653
_cell_angle_alpha  76.32904
_cell_angle_beta   74.80372
_cell_angle_gamma  74.25193
_cell_volume       342.62653
_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 0.85302 0.53346 0.76049 1.00000
  Li2 Li 0.14698 0.46654 0.23951 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.39900 0.27780 0.92419 1.00000
  Th3 Th 0.30677 0.05330 0.33316 1.00000
  Th4 Th 0.69323 0.94670 0.66684 1.00000
  Th5 Th 0.60100 0.72220 0.07581 1.00000
  Pb1 Pb 0.93869 0.75953 0.36310 1.00000
  Pb2 Pb 0.25395 0.67957 0.81253 1.00000
  Pb3 Pb 0.74605 0.32043 0.18747 1.00000
  Pb4 Pb 0.06131 0.24047 0.63690 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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