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LiTh2Cl8

Alexandria ALEX

Alex-ID: agm005962969 · Space group: C2/m (#12)

Basic Information

Formula
LiTh2Cl8
Alex-ID
agm005962969
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.67
ų
Cell a
5.6313
Å
Cell b
7.3373
Å
Cell c
7.3373
Å
α angle
107.45
°
β angle
98.21
°
γ angle
98.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh2Cl8
Li
1.00 · 9.1%
Th
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1294
eV/atom
Formation energy
-2.3539
eV/atom
Corrected total energy
-52.6821
eV
Raw total energy
-52.6821
eV

Electronic Structure

Indirect band gap
0.2622
eV
Direct band gap
0.2856
eV
DOS at Fermi level
1.8300
Total magnetisation
1.1507
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

ThCl4 Th LiCl

Computed at

2023-09-26 20:55:41

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: agm005962969).

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 agm005962969
data_agm005962969
_cell_length_a     5.63127
_cell_length_b     7.33730
_cell_length_c     7.33730
_cell_angle_alpha  107.44958
_cell_angle_beta   98.20818
_cell_angle_gamma  98.20816
_cell_volume       280.66755
_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 0.00000 1.00000
  Th1 Th 0.50000 0.32044 0.67956 1.00000
  Th2 Th 0.50000 0.67956 0.32044 1.00000
  Cl1 Cl 0.39471 0.92981 0.66545 1.00000
  Cl2 Cl 0.39471 0.66545 0.92981 1.00000
  Cl3 Cl 0.81445 0.63171 0.63171 1.00000
  Cl4 Cl 1.00000 0.77949 0.22051 1.00000
  Cl5 Cl 0.00000 0.22051 0.77949 1.00000
  Cl6 Cl 0.18555 0.36829 0.36829 1.00000
  Cl7 Cl 0.60529 0.33455 0.07018 1.00000
  Cl8 Cl 0.60529 0.07018 0.33455 1.00000
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