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SrLiYSO6

Alexandria ALEX

Alex-ID: agm011507364 · Space group: Pc (#7)

Basic Information

Formula
SrLiYSO6
Alex-ID
agm011507364
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
270.38
ų
Cell a
7.0754
Å
Cell b
5.8723
Å
Cell c
8.5792
Å
α angle
49.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiYSO6
Sr
2.00 · 10.0%
Li
2.00 · 10.0%
Y
2.00 · 10.0%
S
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-2.8503
eV/atom
Corrected total energy
-144.8914
eV
Raw total energy
-135.1370
eV

Electronic Structure

Indirect band gap
3.7966
eV
Direct band gap
3.8049
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

LiYO2 SrSO4

Computed at

2024-05-29 17:57:57.621127

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: agm011507364).

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 agm011507364
data_agm011507364
_cell_length_a     7.07538
_cell_length_b     5.87232
_cell_length_c     8.57921
_cell_angle_alpha  49.33299
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.37541
_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
  Sr1 Sr 0.67106 0.70354 0.76206 1.00000
  Sr2 Sr 0.32894 0.70354 0.26206 1.00000
  Li1 Li 0.25905 0.48131 0.97167 1.00000
  Li2 Li 0.74095 0.48131 0.47167 1.00000
  Y1 Y 0.41216 0.19219 0.76455 1.00000
  Y2 Y 0.58784 0.19219 0.26455 1.00000
  S1 S 0.89114 0.03690 0.00104 1.00000
  S2 S 0.10886 0.03690 0.50104 1.00000
  O1 O 0.83119 0.72750 0.17821 1.00000
  O2 O 0.45781 0.22132 0.00565 1.00000
  O3 O 0.54578 0.70475 0.49523 1.00000
  O4 O 0.86389 0.23915 0.04984 1.00000
  O5 O 0.90437 0.03533 0.46064 1.00000
  O6 O 0.21910 0.15851 0.31122 1.00000
  O7 O 0.16881 0.72750 0.67821 1.00000
  O8 O 0.54219 0.22132 0.50565 1.00000
  O9 O 0.45422 0.70475 0.99523 1.00000
  O10 O 0.13611 0.23915 0.54984 1.00000
  O11 O 0.09563 0.03533 0.96064 1.00000
  O12 O 0.78090 0.15851 0.81122 1.00000
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