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Li4Th3Se8

Alexandria ALEX

Alex-ID: agm005705938 · Space group: R-3m (#166)

Basic Information

Formula
Li4Th3Se8
Alex-ID
agm005705938
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.27
ų
Cell a
8.4552
Å
Cell b
8.4552
Å
Cell c
8.4400
Å
α angle
59.94
°
β angle
59.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Th3Se8
Li
4.00 · 26.7%
Th
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.4916
eV/atom
Corrected total energy
-80.2217
eV
Raw total energy
-80.2217
eV

Electronic Structure

Indirect band gap
2.1004
eV
Direct band gap
2.1733
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

ThSe2 Li2Se

Computed at

2023-06-29 18:09:59.497918

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: agm005705938).

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 agm005705938
data_agm005705938
_cell_length_a     8.45517
_cell_length_b     8.45517
_cell_length_c     8.44002
_cell_angle_alpha  59.94050
_cell_angle_beta   59.94051
_cell_angle_gamma  60.00001
_cell_volume       426.26746
_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
  Li2 Li 0.36743 0.36743 0.89770 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63257 0.63257 0.10230 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24479 0.24479 0.26562 1.00000
  Se2 Se 0.24038 0.74692 0.26578 1.00000
  Se3 Se 0.74692 0.74692 0.26578 1.00000
  Se4 Se 0.74692 0.24038 0.26578 1.00000
  Se5 Se 0.75521 0.75521 0.73438 1.00000
  Se6 Se 0.75962 0.25308 0.73422 1.00000
  Se7 Se 0.25308 0.25308 0.73422 1.00000
  Se8 Se 0.25308 0.75962 0.73422 1.00000
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