Navigation

HEAS Data Platform · Materials Science Database

LiTaSe3

Alexandria ALEX

Alex-ID: agm003095802 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
LiTaSe3
Alex-ID
agm003095802
Elements
3
Sites
5
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
118.12
ų
Cell a
4.0916
Å
Cell b
4.0916
Å
Cell c
7.0557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTaSe3
Li
1.00 · 20.0%
Se
3.00 · 60.0%
Ta
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6057
eV/atom
Formation energy
-0.2889
eV/atom
Corrected total energy
-25.6826
eV
Raw total energy
-25.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
2.3727
Total magnetisation
0.8809
μB

Additional Information

Prototype ID

ABC3_119_spg99

Decomposition

Li3TaSe4 TaSe3 TaSe2

Computed at

2015-10-02 21:09:34

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: agm003095802).

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 agm003095802
data_agm003095802
_cell_length_a     4.09159
_cell_length_b     4.09159
_cell_length_c     7.05571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.12057
_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 0.12985 1.00000
  Se1 Se 0.00000 0.00000 0.77956 1.00000
  Se2 Se 0.50000 0.00000 0.37627 1.00000
  Se3 Se 0.00000 0.50000 0.37627 1.00000
  Ta1 Ta 0.50000 0.50000 0.60179 1.00000
Get direct link