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GdAg(WO4)2

Alexandria ALEX

Alex-ID: agm005269758 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
GdAg(WO4)2
Alex-ID
agm005269758
Elements
4
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.34
ų
Cell a
7.4871
Å
Cell b
7.4871
Å
Cell c
7.3543
Å
α angle
65.61
°
β angle
65.61
°
γ angle
94.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdAg(WO4)2
Gd
2.00 · 8.3%
Ag
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
-2.3491
eV/atom
Corrected total energy
-221.3873
eV
Raw total energy
-192.7467
eV

Electronic Structure

Indirect band gap
2.7432
eV
Direct band gap
2.7575
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9862
μB

Additional Information

Prototype ID

ABC2D8_42_spg12

Decomposition

GdAg(WO4)2

Computed at

2023-05-10 02:24:37.615506

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: agm005269758).

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 agm005269758
data_agm005269758
_cell_length_a     7.48709
_cell_length_b     7.48709
_cell_length_c     7.35433
_cell_angle_alpha  65.61376
_cell_angle_beta   65.61376
_cell_angle_gamma  94.44380
_cell_volume       326.34326
_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 0.29947 0.70053 0.00000 1.00000
  Gd2 Gd 0.70053 0.29947 0.00000 1.00000
  Ag1 Ag 0.31071 0.31071 0.51800 1.00000
  Ag2 Ag 0.68929 0.68929 0.48200 1.00000
  W1 W 0.78638 0.78638 0.97290 1.00000
  W2 W 0.21362 0.21362 0.02710 1.00000
  W3 W 0.16191 0.83809 0.50000 1.00000
  W4 W 0.83809 0.16191 0.50000 1.00000
  O1 O 0.64880 0.89745 0.76008 1.00000
  O2 O 0.35120 0.10255 0.23992 1.00000
  O3 O 0.10255 0.35120 0.23992 1.00000
  O4 O 0.89745 0.64880 0.76008 1.00000
  O5 O 0.31135 0.78702 0.64634 1.00000
  O6 O 0.68865 0.21298 0.35366 1.00000
  O7 O 0.21298 0.68865 0.35366 1.00000
  O8 O 0.78702 0.31135 0.64634 1.00000
  O9 O 0.30095 0.04531 0.90926 1.00000
  O10 O 0.69905 0.95469 0.09074 1.00000
  O11 O 0.95469 0.69905 0.09074 1.00000
  O12 O 0.04531 0.30095 0.90926 1.00000
  O13 O 0.02047 0.02047 0.65933 1.00000
  O14 O 0.97953 0.97953 0.34067 1.00000
  O15 O 0.44534 0.44534 0.85780 1.00000
  O16 O 0.55466 0.55466 0.14220 1.00000
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