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LiTaSe2

Alexandria ALEX

Alex-ID: agm002159003 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiTaSe2
Alex-ID
agm002159003
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
146.12
ų
Cell a
3.5138
Å
Cell b
3.5138
Å
Cell c
13.6657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaSe2
Li
2.00 · 25.0%
Se
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0051
eV/atom
Corrected total energy
-49.5365
eV
Raw total energy
-49.5365
eV

Electronic Structure

Indirect band gap
0.8023
eV
Direct band gap
1.5335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_64_spg194

Decomposition

LiTaSe2

Computed at

2018-05-29 17:50:51

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: agm002159003).

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 agm002159003
data_agm002159003
_cell_length_a     3.51377
_cell_length_b     3.51377
_cell_length_c     13.66573
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.12044
_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 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.33333 0.66667 0.12775 1.00000
  Se2 Se 0.66667 0.33333 0.87225 1.00000
  Se3 Se 0.66667 0.33333 0.62775 1.00000
  Se4 Se 0.33333 0.66667 0.37225 1.00000
  Ta1 Ta 0.00000 0.00000 0.25000 1.00000
  Ta2 Ta 0.00000 0.00000 0.75000 1.00000
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