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CsLiZnTe2

Alexandria ALEX

Alex-ID: agm018902103 · Space group: C2/m (#12)

Basic Information

Formula
CsLiZnTe2
Alex-ID
agm018902103
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.01
ų
Cell a
7.6683
Å
Cell b
7.6683
Å
Cell c
11.5978
Å
α angle
62.08
°
β angle
117.92
°
γ angle
145.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiZnTe2
Cs
2.00 · 20.0%
Li
2.00 · 20.0%
Zn
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.8595
eV/atom
Corrected total energy
-29.2588
eV
Raw total energy
-29.2588
eV

Electronic Structure

Indirect band gap
1.4673
eV
Direct band gap
1.4673
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

CsLiZnTe2

Computed at

2024-12-31 10:43:31

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: agm018902103).

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 agm018902103
data_agm018902103
_cell_length_a     7.66834
_cell_length_b     7.66834
_cell_length_c     11.59780
_cell_angle_alpha  62.07828
_cell_angle_beta   117.92172
_cell_angle_gamma  145.57938
_cell_volume       336.00677
_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 0.17255 0.82745 0.63748 1.00000
  Cs2 Cs 0.82745 0.17255 0.36252 1.00000
  Li1 Li 0.64750 0.35250 0.93307 1.00000
  Li2 Li 0.35250 0.64750 0.06693 1.00000
  Zn1 Zn 0.97497 0.02503 0.83061 1.00000
  Zn2 Zn 0.02503 0.97497 0.16939 1.00000
  Te1 Te 0.53795 0.46205 0.31014 1.00000
  Te2 Te 0.46205 0.53795 0.68986 1.00000
  Te3 Te 0.15815 0.84185 0.07022 1.00000
  Te4 Te 0.84185 0.15815 0.92978 1.00000
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