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La2Te2S

Alexandria ALEX

Alex-ID: agm024108289 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La2Te2S
Alex-ID
agm024108289
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.93
ų
Cell a
7.5962
Å
Cell b
7.5962
Å
Cell c
10.1607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Te2S
La
4.00 · 40.0%
Te
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.9369
eV/atom
Corrected total energy
-59.8999
eV
Raw total energy
-58.5730
eV

Electronic Structure

Indirect band gap
0.3961
eV
Direct band gap
0.5911
eV
DOS at Fermi level
0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_201_spg63

Decomposition

La2TeS2 La2Te3

Computed at

2025-01-22 01:53:54

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: agm024108289).

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 agm024108289
data_agm024108289
_cell_length_a     7.59618
_cell_length_b     7.59618
_cell_length_c     10.16067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.87203
_cell_volume       328.93460
_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 0.72319 0.27681 0.25000 1.00000
  La2 La 0.27681 0.72319 0.75000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.34955 0.65045 0.06782 1.00000
  Te2 Te 0.65045 0.34955 0.93218 1.00000
  Te3 Te 0.65045 0.34955 0.56782 1.00000
  Te4 Te 0.34955 0.65045 0.43218 1.00000
  S1 S 0.09504 0.90496 0.25000 1.00000
  S2 S 0.90496 0.09504 0.75000 1.00000
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