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Li(TiSe2)3

Alexandria ALEX

Alex-ID: agm003579282 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li(TiSe2)3
Alex-ID
agm003579282
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
410.32
ų
Cell a
6.2797
Å
Cell b
6.5004
Å
Cell c
10.0546
Å
α angle
90.00
°
β angle
88.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TiSe2)3
Li
2.00 · 10.0%
Ti
6.00 · 30.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.9899
eV/atom
Corrected total energy
-112.8824
eV
Raw total energy
-112.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
7.8979
Total magnetisation
2.1193
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Li(TiSe2)4 Li(TiSe2)2

Computed at

2022-03-29 19:01:57.958630

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: agm003579282).

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 agm003579282
data_agm003579282
_cell_length_a     6.27971
_cell_length_b     6.50041
_cell_length_c     10.05463
_cell_angle_alpha  90.00000
_cell_angle_beta   88.64003
_cell_angle_gamma  90.00000
_cell_volume       410.32127
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.56940 0.85770 0.74763 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Ti3 Ti 0.43060 0.14230 0.25237 1.00000
  Ti4 Ti 0.06940 0.64230 0.24763 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Ti6 Ti 0.93060 0.35770 0.75237 1.00000
  Se1 Se 0.67041 0.16392 0.91011 1.00000
  Se2 Se 0.67090 0.17393 0.59051 1.00000
  Se3 Se 0.67607 0.44478 0.22899 1.00000
  Se4 Se 0.32393 0.55522 0.77101 1.00000
  Se5 Se 0.32910 0.82607 0.40949 1.00000
  Se6 Se 0.32959 0.83608 0.08989 1.00000
  Se7 Se 0.17041 0.33608 0.41011 1.00000
  Se8 Se 0.17090 0.32607 0.09051 1.00000
  Se9 Se 0.17607 0.05522 0.72899 1.00000
  Se10 Se 0.82393 0.94478 0.27101 1.00000
  Se11 Se 0.82910 0.67393 0.90949 1.00000
  Se12 Se 0.82959 0.66392 0.58989 1.00000
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