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La4Y3S8

Alexandria ALEX

Alex-ID: agm005705302 · Space group: R-3m (#166)

Basic Information

Formula
La4Y3S8
Alex-ID
agm005705302
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.52
ų
Cell a
7.8902
Å
Cell b
7.8902
Å
Cell c
8.7618
Å
α angle
63.24
°
β angle
63.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Y3S8
La
4.00 · 26.7%
Y
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
-2.2373
eV/atom
Corrected total energy
-105.6777
eV
Raw total energy
-100.3700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2093
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

La4(YS2)11 Y5S6 LaS

Computed at

2023-06-29 19:11:56.671969

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: agm005705302).

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 agm005705302
data_agm005705302
_cell_length_a     7.89020
_cell_length_b     7.89020
_cell_length_c     8.76175
_cell_angle_alpha  63.23923
_cell_angle_beta   63.23923
_cell_angle_gamma  59.99996
_cell_volume       403.51896
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.35019 0.35019 0.94943 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  La4 La 0.64981 0.64981 0.05057 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22858 0.22858 0.31425 1.00000
  S2 S 0.23573 0.74940 0.26548 1.00000
  S3 S 0.74940 0.74940 0.26548 1.00000
  S4 S 0.74940 0.23573 0.26548 1.00000
  S5 S 0.77142 0.77142 0.68575 1.00000
  S6 S 0.76427 0.25060 0.73452 1.00000
  S7 S 0.25060 0.25060 0.73452 1.00000
  S8 S 0.25060 0.76427 0.73452 1.00000
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