Navigation

HEAS Data Platform · Materials Science Database

La5Te5S

Alexandria ALEX

Alex-ID: agm003673348 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La5Te5S
Alex-ID
agm003673348
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.23
ų
Cell a
6.3789
Å
Cell b
7.8133
Å
Cell c
8.9397
Å
α angle
107.04
°
β angle
90.00
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Te5S
La
5.00 · 45.5%
Te
5.00 · 45.5%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.7253
eV/atom
Corrected total energy
-63.4514
eV
Raw total energy
-62.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

La7Te8 La2Te3 LaS

Computed at

2022-04-09 18:10:00.378573

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: agm003673348).

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 agm003673348
data_agm003673348
_cell_length_a     6.37892
_cell_length_b     7.81331
_cell_length_c     8.93975
_cell_angle_alpha  107.03625
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09235
_cell_volume       385.23214
_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 0.84381 0.68762 0.15837 1.00000
  La2 La 0.84397 0.68794 0.68277 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.15603 0.31206 0.31723 1.00000
  La5 La 0.15619 0.31238 0.84163 1.00000
  Te1 Te 0.67176 0.34351 0.33620 1.00000
  Te2 Te 0.66236 0.32472 0.82259 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33764 0.67528 0.17741 1.00000
  Te5 Te 0.32824 0.65649 0.66380 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link