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Cs2LiSiTe4

Alexandria ALEX

Alex-ID: agm004768898 · Space group: Fddd (#70)

Basic Information

Formula
Cs2LiSiTe4
Alex-ID
agm004768898
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
669.60
ų
Cell a
6.6614
Å
Cell b
8.4307
Å
Cell c
13.3996
Å
α angle
84.36
°
β angle
75.61
°
γ angle
66.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiSiTe4
Cs
4.00 · 25.0%
Li
2.00 · 12.5%
Si
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.6538
eV/atom
Corrected total energy
-53.6929
eV
Raw total energy
-53.6929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5331
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs2Te5 Cs2Si2Te5 Cs4SiTe4 Li2Te

Computed at

2022-07-17 01:24:14.365638

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: agm004768898).

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 agm004768898
data_agm004768898
_cell_length_a     6.66137
_cell_length_b     8.43065
_cell_length_c     13.39955
_cell_angle_alpha  84.36441
_cell_angle_beta   75.60727
_cell_angle_gamma  66.72974
_cell_volume       669.60301
_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 0.18170 0.00000 0.63660 1.00000
  Cs2 Cs 0.81830 0.00000 0.36340 1.00000
  Cs3 Cs 0.56830 0.50000 0.86340 1.00000
  Cs4 Cs 0.93170 0.50000 0.13660 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.32041 0.81005 0.11261 1.00000
  Te2 Te 0.24307 0.18995 0.88739 1.00000
  Te3 Te 0.86954 0.81005 0.88739 1.00000
  Te4 Te 0.56698 0.18995 0.11261 1.00000
  Te5 Te 0.42959 0.68995 0.38739 1.00000
  Te6 Te 0.50693 0.31005 0.61261 1.00000
  Te7 Te 0.88046 0.68995 0.61261 1.00000
  Te8 Te 0.18302 0.31005 0.38739 1.00000
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