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La8Sn3Te5

Alexandria ALEX

Alex-ID: agm009346705 · Space group: R-3m (#166)

Basic Information

Formula
La8Sn3Te5
Alex-ID
agm009346705
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
557.90
ų
Cell a
9.2319
Å
Cell b
9.2319
Å
Cell c
9.2319
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Sn3Te5
La
8.00 · 50.0%
Sn
3.00 · 18.8%
Te
5.00 · 31.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.3301
eV/atom
Corrected total energy
-88.4177
eV
Raw total energy
-88.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.3354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

La3SnTe2 LaSn

Computed at

2024-08-04 21:30:18.562990

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: agm009346705).

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 agm009346705
data_agm009346705
_cell_length_a     9.23188
_cell_length_b     9.23188
_cell_length_c     9.23188
_cell_angle_alpha  60.12218
_cell_angle_beta   60.12218
_cell_angle_gamma  60.12218
_cell_volume       557.90022
_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 0.24998 0.24998 0.75786 1.00000
  La2 La 0.75786 0.24998 0.24998 1.00000
  La3 La 0.24998 0.75786 0.24998 1.00000
  La4 La 0.75290 0.75290 0.75290 1.00000
  La5 La 0.75002 0.75002 0.24214 1.00000
  La6 La 0.24214 0.75002 0.75002 1.00000
  La7 La 0.75002 0.24214 0.75002 1.00000
  La8 La 0.24710 0.24710 0.24710 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.50000 0.00000 0.50000 1.00000
  Te5 Te 0.50000 0.50000 0.50000 1.00000
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