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LiY2SbO6

Alexandria ALEX

Alex-ID: agm010795658 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
LiY2SbO6
Alex-ID
agm010795658
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
246.67
ų
Cell a
5.6951
Å
Cell b
5.4040
Å
Cell c
9.5028
Å
α angle
57.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2SbO6
Li
2.00 · 10.0%
Y
4.00 · 20.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-3.0608
eV/atom
Corrected total energy
-158.6390
eV
Raw total energy
-150.2115
eV

Electronic Structure

Indirect band gap
3.9472
eV
Direct band gap
4.0847
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Y3SbO7 Li3SbO4

Computed at

2024-04-22 16:50:07.315962

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: agm010795658).

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 agm010795658
data_agm010795658
_cell_length_a     5.69511
_cell_length_b     5.40400
_cell_length_c     9.50280
_cell_angle_alpha  57.50228
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.66580
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.43436 0.78581 0.74363 1.00000
  Y2 Y 0.93436 0.21419 0.75637 1.00000
  Y3 Y 0.56564 0.21419 0.25637 1.00000
  Y4 Y 0.06564 0.78581 0.24363 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  O1 O 0.43929 0.59874 0.26732 1.00000
  O2 O 0.06071 0.59874 0.76732 1.00000
  O3 O 0.56071 0.40126 0.73268 1.00000
  O4 O 0.93929 0.40126 0.23268 1.00000
  O5 O 0.69076 0.14637 0.55731 1.00000
  O6 O 0.80924 0.14637 0.05731 1.00000
  O7 O 0.30924 0.85363 0.44269 1.00000
  O8 O 0.19076 0.85363 0.94269 1.00000
  O9 O 0.21286 0.23823 0.57832 1.00000
  O10 O 0.28714 0.23823 0.07832 1.00000
  O11 O 0.78714 0.76177 0.42168 1.00000
  O12 O 0.71286 0.76177 0.92168 1.00000
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