Navigation

HEAS Data Platform · Materials Science Database

CsLi2Te3

Alexandria ALEX

Alex-ID: agm071636067 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CsLi2Te3
Alex-ID
agm071636067
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
182.43
ų
Cell a
6.8673
Å
Cell b
6.8673
Å
Cell c
4.4667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLi2Te3
Cs
1.00 · 16.7%
Li
2.00 · 33.3%
Te
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.7229
eV/atom
Corrected total energy
-18.4464
eV
Raw total energy
-18.4464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Cs2Te3 Cs2Te5 Li2Te

Computed at

2024-09-14 11:04:31.578533

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: agm071636067).

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 agm071636067
data_agm071636067
_cell_length_a     6.86727
_cell_length_b     6.86727
_cell_length_c     4.46669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       182.42507
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.66667 0.33333 0.00000 1.00000
  Li2 Li 0.33333 0.66667 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
Get direct link