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Cs2Li12Te7

Alexandria ALEX

Alex-ID: agm005673322 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Cs2Li12Te7
Alex-ID
agm005673322
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
536.73
ų
Cell a
4.6454
Å
Cell b
11.5504
Å
Cell c
11.5504
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Li12Te7
Cs
2.00 · 9.5%
Li
12.00 · 57.1%
Te
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.0101
eV/atom
Corrected total energy
-67.8834
eV
Raw total energy
-67.8834
eV

Electronic Structure

Indirect band gap
2.3286
eV
Direct band gap
2.3286
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

CsLiTe Li2Te

Computed at

2023-06-21 07:38:17.197833

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: agm005673322).

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 agm005673322
data_agm005673322
_cell_length_a     4.64545
_cell_length_b     11.55043
_cell_length_c     11.55043
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00001
_cell_volume       536.72833
_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 0.25497 0.33333 0.66667 1.00000
  Cs2 Cs 0.74503 0.66667 0.33333 1.00000
  Li1 Li 0.25184 0.62720 0.05634 1.00000
  Li2 Li 0.25184 0.42914 0.37280 1.00000
  Li3 Li 0.25184 0.94366 0.57086 1.00000
  Li4 Li 0.74816 0.37280 0.94366 1.00000
  Li5 Li 0.74816 0.57086 0.62720 1.00000
  Li6 Li 0.74816 0.05634 0.42914 1.00000
  Li7 Li 0.26365 0.12067 0.25038 1.00000
  Li8 Li 0.26365 0.12970 0.87933 1.00000
  Li9 Li 0.26365 0.74962 0.87029 1.00000
  Li10 Li 0.73635 0.87933 0.74962 1.00000
  Li11 Li 0.73635 0.87030 0.12067 1.00000
  Li12 Li 0.73635 0.25038 0.12971 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.24296 0.90526 0.30024 1.00000
  Te3 Te 0.24296 0.39498 0.09474 1.00000
  Te4 Te 0.24296 0.69976 0.60502 1.00000
  Te5 Te 0.75704 0.09474 0.69976 1.00000
  Te6 Te 0.75704 0.60502 0.90526 1.00000
  Te7 Te 0.75704 0.30024 0.39498 1.00000
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