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Gd2(WO4)3

Alexandria ALEX

Alex-ID: agm005247231 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Gd2(WO4)3
Alex-ID
agm005247231
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.82
ų
Cell a
6.9890
Å
Cell b
6.9890
Å
Cell c
11.5886
Å
α angle
78.78
°
β angle
78.78
°
γ angle
111.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2(WO4)3
Gd
4.00 · 11.8%
W
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-2.7090
eV/atom
Corrected total energy
-345.1462
eV
Raw total energy
-302.1852
eV

Electronic Structure

Indirect band gap
3.2498
eV
Direct band gap
3.2498
eV
DOS at Fermi level
0.0000
Total magnetisation
27.8697
μB

Additional Information

Prototype ID

A2B3C12_16_spg15

Decomposition

Gd2WO6 WO3

Computed at

2022-12-13 06:07:50.102863

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: agm005247231).

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 agm005247231
data_agm005247231
_cell_length_a     6.98900
_cell_length_b     6.98900
_cell_length_c     11.58857
_cell_angle_alpha  78.77923
_cell_angle_beta   78.77923
_cell_angle_gamma  111.81823
_cell_volume       492.82316
_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
  Gd1 Gd 0.69441 0.94776 0.59358 1.00000
  Gd2 Gd 0.94776 0.69441 0.09358 1.00000
  Gd3 Gd 0.05224 0.30559 0.90642 1.00000
  Gd4 Gd 0.30559 0.05224 0.40642 1.00000
  W1 W 0.50991 0.79846 0.95064 1.00000
  W2 W 0.79846 0.50991 0.45064 1.00000
  W3 W 0.11637 0.88363 0.75000 1.00000
  W4 W 0.88363 0.11637 0.25000 1.00000
  W5 W 0.20154 0.49009 0.54936 1.00000
  W6 W 0.49009 0.20154 0.04936 1.00000
  O1 O 0.66087 0.80500 0.80037 1.00000
  O2 O 0.40435 0.98833 0.71964 1.00000
  O3 O 0.02763 0.94550 0.89374 1.00000
  O4 O 0.66896 0.60303 0.56076 1.00000
  O5 O 0.22504 0.62296 0.95898 1.00000
  O6 O 0.89741 0.32214 0.57328 1.00000
  O7 O 0.80500 0.66087 0.30037 1.00000
  O8 O 0.67786 0.10259 0.92672 1.00000
  O9 O 0.37704 0.77496 0.54102 1.00000
  O10 O 0.39697 0.33104 0.93924 1.00000
  O11 O 0.05450 0.97237 0.60626 1.00000
  O12 O 0.98833 0.40435 0.21964 1.00000
  O13 O 0.01167 0.59565 0.78036 1.00000
  O14 O 0.94550 0.02763 0.39374 1.00000
  O15 O 0.60303 0.66896 0.06076 1.00000
  O16 O 0.62296 0.22504 0.45898 1.00000
  O17 O 0.32214 0.89741 0.07328 1.00000
  O18 O 0.19500 0.33913 0.69963 1.00000
  O19 O 0.10259 0.67786 0.42672 1.00000
  O20 O 0.77496 0.37704 0.04102 1.00000
  O21 O 0.33104 0.39697 0.43924 1.00000
  O22 O 0.97237 0.05450 0.10626 1.00000
  O23 O 0.59565 0.01167 0.28036 1.00000
  O24 O 0.33913 0.19500 0.19963 1.00000
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