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Li2Pr3Dy(SbO6)2

Alexandria ALEX

Alex-ID: agm010795296 · Space group: P1 (#1)

Basic Information

Formula
Li2Pr3Dy(SbO6)2
Alex-ID
agm010795296
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
257.76
ų
Cell a
5.5407
Å
Cell b
5.8297
Å
Cell c
7.9812
Å
α angle
89.95
°
β angle
89.02
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pr3Dy(SbO6)2
Li
2.00 · 10.0%
Pr
3.00 · 15.0%
Dy
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
-3.0126
eV/atom
Corrected total energy
-150.7791
eV
Raw total energy
-142.3516
eV

Electronic Structure

Indirect band gap
3.8601
eV
Direct band gap
4.1032
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

LiPr2SbO6 Dy3SbO7 Li3SbO4

Computed at

2024-04-22 16:05:19.251958

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: agm010795296).

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 agm010795296
data_agm010795296
_cell_length_a     5.54073
_cell_length_b     5.82971
_cell_length_c     7.98123
_cell_angle_alpha  89.94979
_cell_angle_beta   89.01912
_cell_angle_gamma  89.71966
_cell_volume       257.75944
_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 0.50818 0.00533 0.50628 1.00000
  Li2 Li 0.99327 0.49894 0.99464 1.00000
  Pr1 Pr 0.51915 0.43761 0.25173 1.00000
  Pr2 Pr 0.98229 0.94101 0.25026 1.00000
  Pr3 Pr 0.48030 0.56349 0.74746 1.00000
  Dy1 Dy 0.02368 0.06744 0.75357 1.00000
  Sb1 Sb 0.99615 0.49991 0.50396 1.00000
  Sb2 Sb 0.50444 0.00098 0.99554 1.00000
  O1 O 0.89408 0.44655 0.74250 1.00000
  O2 O 0.39741 0.03525 0.23657 1.00000
  O3 O 0.10292 0.53913 0.26337 1.00000
  O4 O 0.63037 0.96197 0.75971 1.00000
  O5 O 0.70081 0.68640 0.45394 1.00000
  O6 O 0.20913 0.81901 0.93858 1.00000
  O7 O 0.28626 0.30586 0.55321 1.00000
  O8 O 0.79370 0.19013 0.04918 1.00000
  O9 O 0.81050 0.21533 0.44138 1.00000
  O10 O 0.31096 0.28192 0.93535 1.00000
  O11 O 0.17214 0.79242 0.56627 1.00000
  O12 O 0.68426 0.71130 0.05650 1.00000
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