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LiGd(WO4)2

Alexandria ALEX

Alex-ID: agm005257835 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
LiGd(WO4)2
Alex-ID
agm005257835
Elements
4
Sites
24
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
312.53
ų
Cell a
6.0637
Å
Cell b
5.0884
Å
Cell c
11.1229
Å
α angle
65.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGd(WO4)2
Li
2.00 · 8.3%
Gd
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6345
eV/atom
Corrected total energy
-226.3624
eV
Raw total energy
-197.7217
eV

Electronic Structure

Indirect band gap
3.2860
eV
Direct band gap
3.2860
eV
DOS at Fermi level
0.0000
Total magnetisation
13.8934
μB

Additional Information

Prototype ID

ABC2D8_36_spg13

Decomposition

LiGd(WO4)2

Computed at

2022-12-12 22:59:52.715564

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: agm005257835).

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 agm005257835
data_agm005257835
_cell_length_a     6.06369
_cell_length_b     5.08839
_cell_length_c     11.12287
_cell_angle_alpha  65.59736
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.53045
_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 0.75307 0.00000 0.75000 1.00000
  Li2 Li 0.24693 0.00000 0.25000 1.00000
  Gd1 Gd 0.33367 0.50000 0.75000 1.00000
  Gd2 Gd 0.66633 0.50000 0.25000 1.00000
  W1 W 0.83187 0.73594 0.51278 1.00000
  W2 W 0.16813 0.26406 0.48722 1.00000
  W3 W 0.83187 0.26406 0.98722 1.00000
  W4 W 0.16813 0.73594 0.01278 1.00000
  O1 O 0.89047 0.84461 0.09664 1.00000
  O2 O 0.10953 0.15539 0.90336 1.00000
  O3 O 0.89047 0.15539 0.40336 1.00000
  O4 O 0.10953 0.84461 0.59664 1.00000
  O5 O 0.36434 0.72028 0.89107 1.00000
  O6 O 0.63566 0.27972 0.10893 1.00000
  O7 O 0.36434 0.27972 0.60893 1.00000
  O8 O 0.63566 0.72028 0.39107 1.00000
  O9 O 0.91223 0.65912 0.89133 1.00000
  O10 O 0.08777 0.34088 0.10867 1.00000
  O11 O 0.91223 0.34088 0.60867 1.00000
  O12 O 0.08777 0.65912 0.39133 1.00000
  O13 O 0.64537 0.76847 0.63526 1.00000
  O14 O 0.35463 0.23153 0.36474 1.00000
  O15 O 0.64537 0.23153 0.86474 1.00000
  O16 O 0.35463 0.76847 0.13526 1.00000
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