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Li2Ta2TiSe6

Alexandria ALEX

Alex-ID: agm004580201 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ta2TiSe6
Alex-ID
agm004580201
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.22
ų
Cell a
6.2477
Å
Cell b
6.2477
Å
Cell c
6.9572
Å
α angle
97.25
°
β angle
97.25
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ta2TiSe6
Li
2.00 · 18.2%
Ta
2.00 · 18.2%
Ti
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.9745
eV/atom
Corrected total energy
-67.0911
eV
Raw total energy
-67.0910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
4.7117
Total magnetisation
0.3083
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Li(TiSe2)2 LiTiSe2 Li5(TaSe2)7

Computed at

2022-06-24 03:05:27.551470

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: agm004580201).

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 agm004580201
data_agm004580201
_cell_length_a     6.24771
_cell_length_b     6.24771
_cell_length_c     6.95716
_cell_angle_alpha  97.24733
_cell_angle_beta   97.24733
_cell_angle_gamma  120.14139
_cell_volume       227.21569
_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 0.81838 0.18162 0.00000 1.00000
  Li2 Li 0.18162 0.81838 0.00000 1.00000
  Ta1 Ta 0.36609 0.63391 0.50000 1.00000
  Ta2 Ta 0.63391 0.36609 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75850 0.75850 0.76328 1.00000
  Se2 Se 0.05746 0.40056 0.72314 1.00000
  Se3 Se 0.24150 0.24150 0.23672 1.00000
  Se4 Se 0.40056 0.05746 0.72314 1.00000
  Se5 Se 0.94254 0.59944 0.27686 1.00000
  Se6 Se 0.59944 0.94254 0.27686 1.00000
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