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LiTh5Se6

Alexandria ALEX

Alex-ID: agm006122452 · Space group: C2/m (#12)

Basic Information

Formula
LiTh5Se6
Alex-ID
agm006122452
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.78
ų
Cell a
7.1674
Å
Cell b
7.2438
Å
Cell c
7.2230
Å
α angle
59.90
°
β angle
80.35
°
γ angle
70.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTh5Se6
Se
6.00 · 50.0%
Th
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.5341
eV/atom
Corrected total energy
-78.3781
eV
Raw total energy
-78.3781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Th7Se8 ThSe Li2Se

Computed at

2023-08-31 07:24:38.452801

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: agm006122452).

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 agm006122452
data_agm006122452
_cell_length_a     7.16745
_cell_length_b     7.24381
_cell_length_c     7.22296
_cell_angle_alpha  59.90444
_cell_angle_beta   80.34640
_cell_angle_gamma  70.46294
_cell_volume       305.77723
_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
  Se1 Se 0.76743 0.07612 0.31241 1.00000
  Se2 Se 0.23257 0.61147 0.31241 1.00000
  Se3 Se 0.24758 0.23273 1.00000 1.00000
  Se4 Se 0.75242 0.76727 0.00000 1.00000
  Se5 Se 0.76743 0.38853 0.68759 1.00000
  Se6 Se 0.23257 0.92388 0.68759 1.00000
  Th1 Th 0.50000 0.17578 0.64844 1.00000
  Th2 Th 1.00000 0.33465 0.33069 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.66535 0.66931 1.00000
  Th5 Th 0.50000 0.82422 0.35156 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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