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HEAS Data Platform · Materials Science Database

LaYSO6

Alexandria ALEX

Alex-ID: agm068284091 · Space group: C2 (#5)

Basic Information

Formula
LaYSO6
Alex-ID
agm068284091
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
236.57
ų
Cell a
7.2932
Å
Cell b
7.2932
Å
Cell c
8.3202
Å
α angle
74.26
°
β angle
105.74
°
γ angle
146.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYSO6
La
2.00 · 11.1%
Y
2.00 · 11.1%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2474
eV/atom
Corrected total energy
-148.9883
eV
Raw total energy
-139.2339
eV

Electronic Structure

Indirect band gap
4.7816
eV
Direct band gap
4.9006
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_871_spg5

Decomposition

LaYSO6

Computed at

2025-02-21 18:05:01

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: agm068284091).

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 agm068284091
data_agm068284091
_cell_length_a     7.29323
_cell_length_b     7.29323
_cell_length_c     8.32017
_cell_angle_alpha  74.26304
_cell_angle_beta   105.73696
_cell_angle_gamma  146.12307
_cell_volume       236.56500
_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 0.23719 0.57174 0.16661 1.00000
  La2 La 0.57174 0.23719 0.83339 1.00000
  Y1 Y 0.57244 0.22499 0.34285 1.00000
  Y2 Y 0.22499 0.57244 0.65715 1.00000
  S1 S 0.95297 0.95297 0.50000 1.00000
  S2 S 0.80704 0.80704 0.00000 1.00000
  O1 O 0.66624 0.84793 0.43889 1.00000
  O2 O 0.17082 0.14579 0.36135 1.00000
  O3 O 0.16667 0.65977 0.86756 1.00000
  O4 O 0.84793 0.66624 0.56111 1.00000
  O5 O 0.65977 0.16667 0.13244 1.00000
  O6 O 0.61696 0.58331 0.15183 1.00000
  O7 O 0.14579 0.17082 0.63865 1.00000
  O8 O 0.90658 0.08798 0.98364 1.00000
  O9 O 0.08798 0.90658 0.01636 1.00000
  O10 O 0.13265 0.64847 0.37776 1.00000
  O11 O 0.58331 0.61696 0.84817 1.00000
  O12 O 0.64847 0.13265 0.62224 1.00000
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