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Li3Ta3Se8

Alexandria ALEX

Alex-ID: agm009696103 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li3Ta3Se8
Alex-ID
agm009696103
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
319.07
ų
Cell a
7.9941
Å
Cell b
7.9941
Å
Cell c
7.9941
Å
α angle
54.98
°
β angle
54.98
°
γ angle
54.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ta3Se8
Li
3.00 · 21.4%
Ta
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.8496
eV/atom
Corrected total energy
-81.1192
eV
Raw total energy
-81.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

Li3TaSe4 TaSe2

Computed at

2024-03-28 16:20:12

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: agm009696103).

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 agm009696103
data_agm009696103
_cell_length_a     7.99414
_cell_length_b     7.99414
_cell_length_c     7.99414
_cell_angle_alpha  54.98301
_cell_angle_beta   54.98301
_cell_angle_gamma  54.98301
_cell_volume       319.07258
_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 0.62969 0.62969 0.62969 1.00000
  Li2 Li 0.37031 0.37031 0.37031 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24407 0.24407 0.24407 1.00000
  Se2 Se 0.77009 0.25268 0.25268 1.00000
  Se3 Se 0.25268 0.25268 0.77009 1.00000
  Se4 Se 0.25268 0.77009 0.25268 1.00000
  Se5 Se 0.75593 0.75593 0.75593 1.00000
  Se6 Se 0.22991 0.74732 0.74732 1.00000
  Se7 Se 0.74732 0.74732 0.22991 1.00000
  Se8 Se 0.74732 0.22991 0.74732 1.00000
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