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Li2Pr3Y(SbO6)2

Alexandria ALEX

Alex-ID: agm010865072 · Space group: P1 (#1)

Basic Information

Formula
Li2Pr3Y(SbO6)2
Alex-ID
agm010865072
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
258.14
ų
Cell a
5.5448
Å
Cell b
5.8324
Å
Cell c
7.9835
Å
α angle
89.96
°
β angle
89.03
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pr3Y(SbO6)2
Li
2.00 · 10.0%
Pr
3.00 · 15.0%
Y
1.00 · 5.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-3.0078
eV/atom
Corrected total energy
-152.5410
eV
Raw total energy
-144.1135
eV

Electronic Structure

Indirect band gap
3.8712
eV
Direct band gap
4.1174
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

LiPr2SbO6 Y3SbO7 Li3SbO4

Computed at

2024-04-07 13:23:14

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: agm010865072).

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 agm010865072
data_agm010865072
_cell_length_a     5.54482
_cell_length_b     5.83240
_cell_length_c     7.98353
_cell_angle_alpha  89.96481
_cell_angle_beta   89.03015
_cell_angle_gamma  89.71870
_cell_volume       258.14414
_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 0.50781 0.00505 0.50603 1.00000
  Li2 Li 0.99346 0.49912 0.99481 1.00000
  Pr1 Pr 0.51905 0.43763 0.25177 1.00000
  Pr2 Pr 0.98228 0.94090 0.25023 1.00000
  Pr3 Pr 0.48032 0.56339 0.74742 1.00000
  Y1 Y 0.02318 0.06730 0.75362 1.00000
  Sb1 Sb 0.99632 0.49992 0.50365 1.00000
  Sb2 Sb 0.50423 0.00083 0.99587 1.00000
  O1 O 0.89416 0.44696 0.74224 1.00000
  O2 O 0.39719 0.03528 0.23674 1.00000
  O3 O 0.10299 0.53920 0.26320 1.00000
  O4 O 0.62900 0.96159 0.75984 1.00000
  O5 O 0.70126 0.68653 0.45379 1.00000
  O6 O 0.20937 0.81843 0.93911 1.00000
  O7 O 0.28686 0.30662 0.55263 1.00000
  O8 O 0.79333 0.19007 0.04944 1.00000
  O9 O 0.81069 0.21546 0.44120 1.00000
  O10 O 0.31155 0.28215 0.93576 1.00000
  O11 O 0.17259 0.79208 0.56598 1.00000
  O12 O 0.68436 0.71148 0.05668 1.00000
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