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LiDy(WO4)2

Alexandria ALEX

Alex-ID: agm063764844 · Space group: I-4 (#82)

Basic Information

Formula
LiDy(WO4)2
Alex-ID
agm063764844
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
151.59
ų
Cell a
6.6795
Å
Cell b
6.6795
Å
Cell c
6.6795
Å
α angle
134.02
°
β angle
134.02
°
γ angle
67.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy(WO4)2
Li
1.00 · 8.3%
Dy
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-2.5851
eV/atom
Corrected total energy
-103.1110
eV
Raw total energy
-88.7907
eV

Electronic Structure

Indirect band gap
4.0419
eV
Direct band gap
4.0419
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

LiDy(WO4)2

Computed at

2024-10-28 13:27:48

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: agm063764844).

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 agm063764844
data_agm063764844
_cell_length_a     6.67953
_cell_length_b     6.67953
_cell_length_c     6.67953
_cell_angle_alpha  134.01881
_cell_angle_beta   134.01881
_cell_angle_gamma  67.05863
_cell_volume       151.59252
_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 0.50000 0.00000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  W1 W 0.25000 0.75000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50527 0.59070 0.42209 1.00000
  O2 O 0.16861 0.08318 0.57791 1.00000
  O3 O 0.33548 0.25177 0.40537 1.00000
  O4 O 0.84640 0.93011 0.59463 1.00000
  O5 O 0.74823 0.15360 0.08371 1.00000
  O6 O 0.06989 0.66452 0.91629 1.00000
  O7 O 0.91682 0.49473 0.08543 1.00000
  O8 O 0.40930 0.83139 0.91457 1.00000
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