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La2Te2S

Alexandria ALEX

Alex-ID: agm073598367 · Space group: P-4m2 (#115)

Basic Information

Formula
La2Te2S
Alex-ID
agm073598367
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
485.74
ų
Cell a
4.3831
Å
Cell b
4.3832
Å
Cell c
25.2827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Te2S
La
6.00 · 40.0%
Te
6.00 · 40.0%
S
3.00 · 20.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.8625
eV/atom
Corrected total energy
-88.7348
eV
Raw total energy
-86.7444
eV

Electronic Structure

Indirect band gap
0.3047
eV
Direct band gap
0.3047
eV
DOS at Fermi level
0.8433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_7402_spg115

Decomposition

La2TeS2 La2Te3

Computed at

2025-03-07 20:32:23

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: agm073598367).

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 agm073598367
data_agm073598367
_cell_length_a     4.38312
_cell_length_b     4.38323
_cell_length_c     25.28274
_cell_angle_alpha  90.00094
_cell_angle_beta   90.00041
_cell_angle_gamma  89.98826
_cell_volume       485.73737
_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
  La1 La 0.76765 0.93317 0.92128 1.00000
  La2 La 0.76576 0.93395 0.58775 1.00000
  La3 La 0.76600 0.93236 0.25454 1.00000
  La4 La 0.26588 0.43369 0.41215 1.00000
  La5 La 0.26756 0.43396 0.74537 1.00000
  La6 La 0.26696 0.43263 0.07891 1.00000
  Te1 Te 0.76588 0.93386 0.45369 1.00000
  Te2 Te 0.76676 0.93256 0.12050 1.00000
  Te3 Te 0.76773 0.93395 0.78706 1.00000
  Te4 Te 0.26763 0.43329 0.87960 1.00000
  Te5 Te 0.26603 0.43233 0.21298 1.00000
  Te6 Te 0.26572 0.43397 0.54617 1.00000
  S1 S 0.76697 0.43393 0.66653 1.00000
  S2 S 0.26600 0.93324 0.33334 1.00000
  S3 S 0.76745 0.43311 0.00014 1.00000
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