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Li2CeY3(SbO6)2

Alexandria ALEX

Alex-ID: agm010760728 · Space group: P1 (#1)

Basic Information

Formula
Li2CeY3(SbO6)2
Alex-ID
agm010760728
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.24
ų
Cell a
5.4550
Å
Cell b
5.7337
Å
Cell c
8.0359
Å
α angle
89.86
°
β angle
88.35
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeY3(SbO6)2
Li
2.00 · 10.0%
Ce
1.00 · 5.0%
Y
3.00 · 15.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-3.0266
eV/atom
Corrected total energy
-157.4267
eV
Raw total energy
-148.9992
eV

Electronic Structure

Indirect band gap
0.1025
eV
Direct band gap
0.1287
eV
DOS at Fermi level
5.3508
Total magnetisation
0.9915
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Y3SbO7 CeO2 Li3SbO4 Y3Sb5O12 Y2O3

Computed at

2024-07-10 08:08:14.496695

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: agm010760728).

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 agm010760728
data_agm010760728
_cell_length_a     5.45500
_cell_length_b     5.73371
_cell_length_c     8.03587
_cell_angle_alpha  89.86351
_cell_angle_beta   88.35121
_cell_angle_gamma  89.89098
_cell_volume       251.23562
_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 0.50809 0.99563 0.50790 1.00000
  Li2 Li 0.98707 0.49465 0.98819 1.00000
  Ce1 Ce 0.98266 0.05949 0.24846 1.00000
  Y1 Y 0.46968 0.43510 0.74441 1.00000
  Y2 Y 0.02899 0.93144 0.75968 1.00000
  Y3 Y 0.52784 0.56228 0.25245 1.00000
  Sb1 Sb 0.99374 0.49933 0.50499 1.00000
  Sb2 Sb 0.50699 0.00023 0.99507 1.00000
  O1 O 0.13293 0.45347 0.27187 1.00000
  O2 O 0.63446 0.06108 0.76218 1.00000
  O3 O 0.86274 0.55837 0.73717 1.00000
  O4 O 0.39250 0.94268 0.23198 1.00000
  O5 O 0.28312 0.69457 0.56502 1.00000
  O6 O 0.80272 0.80904 0.04681 1.00000
  O7 O 0.69598 0.31485 0.44541 1.00000
  O8 O 0.20930 0.19032 0.94025 1.00000
  O9 O 0.17623 0.21130 0.57788 1.00000
  O10 O 0.68167 0.29313 0.06981 1.00000
  O11 O 0.80353 0.77952 0.42680 1.00000
  O12 O 0.31974 0.71352 0.92367 1.00000
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