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Cs2LiTe

Alexandria ALEX

Alex-ID: agm005497995 · Space group: I-42d (#122)

Basic Information

Formula
Cs2LiTe
Alex-ID
agm005497995
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
452.36
ų
Cell a
13.0190
Å
Cell b
13.0190
Å
Cell c
13.0190
Å
α angle
153.05
°
β angle
153.05
°
γ angle
38.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiTe
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5979
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-15.1408
eV
Raw total energy
-15.1408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
3.7481
Total magnetisation
1.3253
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CsLiTe Cs

Computed at

2023-03-19 01:08:29.939251

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: agm005497995).

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 agm005497995
data_agm005497995
_cell_length_a     13.01903
_cell_length_b     13.01903
_cell_length_c     13.01903
_cell_angle_alpha  153.05482
_cell_angle_beta   153.05482
_cell_angle_gamma  38.47488
_cell_volume       452.35557
_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 0.64343 0.12500 0.01843 1.00000
  Cs2 Cs 0.10657 0.62500 0.98157 1.00000
  Cs3 Cs 0.87500 0.89343 0.51843 1.00000
  Cs4 Cs 0.37500 0.35657 0.48157 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
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