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LiDy(SO4)2

Alexandria ALEX

Alex-ID: agm005288515 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
LiDy(SO4)2
Alex-ID
agm005288515
Elements
4
Sites
24
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
341.94
ų
Cell a
7.5647
Å
Cell b
7.5647
Å
Cell c
5.9753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy(SO4)2
Li
2.00 · 8.3%
Dy
2.00 · 8.3%
S
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
-2.5136
eV/atom
Corrected total energy
-169.2027
eV
Raw total energy
-155.3122
eV

Electronic Structure

Indirect band gap
5.7043
eV
Direct band gap
5.7724
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_141_spg118

Decomposition

Dy2(SO4)3 Li2SO4

Computed at

2023-05-09 19:30:17.017909

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: agm005288515).

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 agm005288515
data_agm005288515
_cell_length_a     7.56471
_cell_length_b     7.56471
_cell_length_c     5.97533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.93739
_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 0.50000 0.00000 0.75000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Dy1 Dy 0.50000 0.00000 0.25000 1.00000
  Dy2 Dy 0.00000 0.50000 0.75000 1.00000
  S1 S 0.72355 0.77645 0.75000 1.00000
  S2 S 0.27645 0.22355 0.75000 1.00000
  S3 S 0.22355 0.72355 0.25000 1.00000
  S4 S 0.77645 0.27645 0.25000 1.00000
  O1 O 0.67942 0.90626 0.56575 1.00000
  O2 O 0.32058 0.09374 0.56575 1.00000
  O3 O 0.17942 0.59374 0.06575 1.00000
  O4 O 0.82058 0.40626 0.06575 1.00000
  O5 O 0.09374 0.67942 0.43425 1.00000
  O6 O 0.90626 0.32058 0.43425 1.00000
  O7 O 0.59374 0.82058 0.93425 1.00000
  O8 O 0.40626 0.17942 0.93425 1.00000
  O9 O 0.70596 0.59276 0.66770 1.00000
  O10 O 0.29404 0.40724 0.66770 1.00000
  O11 O 0.20596 0.90724 0.16770 1.00000
  O12 O 0.79404 0.09276 0.16770 1.00000
  O13 O 0.59276 0.29404 0.33230 1.00000
  O14 O 0.40724 0.70596 0.33230 1.00000
  O15 O 0.09276 0.20596 0.83230 1.00000
  O16 O 0.90724 0.79404 0.83230 1.00000
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