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LaYS3

Alexandria ALEX

Alex-ID: agm071027264 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaYS3
Alex-ID
agm071027264
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
521.04
ų
Cell a
4.1720
Å
Cell b
10.9840
Å
Cell c
11.3702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYS3
La
4.00 · 20.0%
Y
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.5453
eV/atom
Corrected total energy
-145.9976
eV
Raw total energy
-138.0361
eV

Electronic Structure

Indirect band gap
1.9069
eV
Direct band gap
1.9069
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_629_spg14

Decomposition

La(YS2)3 La2S3

Computed at

2025-02-06 16:41:52

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: agm071027264).

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 agm071027264
data_agm071027264
_cell_length_a     4.17198
_cell_length_b     10.98404
_cell_length_c     11.37021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       521.04199
_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 0.75000 0.32101 0.44908 1.00000
  La2 La 0.25000 0.82101 0.05092 1.00000
  La3 La 0.25000 0.67899 0.55092 1.00000
  La4 La 0.75000 0.17899 0.94908 1.00000
  Y1 Y 0.25000 0.04649 0.64839 1.00000
  Y2 Y 0.75000 0.54649 0.85161 1.00000
  Y3 Y 0.75000 0.95351 0.35161 1.00000
  Y4 Y 0.25000 0.45351 0.14839 1.00000
  S1 S 0.25000 0.80011 0.31956 1.00000
  S2 S 0.75000 0.30011 0.18044 1.00000
  S3 S 0.75000 0.19989 0.68044 1.00000
  S4 S 0.25000 0.69989 0.81956 1.00000
  S5 S 0.25000 0.12286 0.41578 1.00000
  S6 S 0.25000 0.37714 0.91578 1.00000
  S7 S 0.75000 0.62286 0.08422 1.00000
  S8 S 0.75000 0.87714 0.58422 1.00000
  S9 S 0.25000 0.02049 0.88113 1.00000
  S10 S 0.75000 0.97951 0.11887 1.00000
  S11 S 0.25000 0.47951 0.38113 1.00000
  S12 S 0.75000 0.52049 0.61887 1.00000
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