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LiCa2TeS4

Alexandria ALEX

Alex-ID: agm004870002 · Space group: C2/c (#15)

Basic Information

Formula
LiCa2TeS4
Alex-ID
agm004870002
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
366.89
ų
Cell a
7.7418
Å
Cell b
7.7418
Å
Cell c
7.9485
Å
α angle
116.86
°
β angle
116.86
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2TeS4
Li
2.00 · 12.5%
Ca
4.00 · 25.0%
Te
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-1.5335
eV/atom
Corrected total energy
-75.6745
eV
Raw total energy
-70.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.1928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ca6TeS8 Li2TeS3 CaS Te

Computed at

2022-07-17 00:16:15.100925

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: agm004870002).

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 agm004870002
data_agm004870002
_cell_length_a     7.74180
_cell_length_b     7.74180
_cell_length_c     7.94849
_cell_angle_alpha  116.85641
_cell_angle_beta   116.85649
_cell_angle_gamma  89.81821
_cell_volume       366.89244
_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
  Li1 Li 0.00000 0.50000 0.00001 1.00000
  Li2 Li 1.00000 0.50000 0.49999 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.99999 0.00000 1.00000 1.00000
  S1 S 0.25173 0.76361 0.02940 1.00000
  S2 S 0.73639 0.24827 0.47060 1.00000
  S3 S 0.26361 0.75172 0.52940 1.00000
  S4 S 0.74828 0.23639 0.97060 1.00000
  S5 S 0.78355 0.76749 0.02982 1.00000
  S6 S 0.73250 0.71645 0.47018 1.00000
  S7 S 0.26749 0.28356 0.52982 1.00000
  S8 S 0.21644 0.23251 0.97018 1.00000
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