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GdTl(WO4)2

Alexandria ALEX

Alex-ID: agm005246040 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
GdTl(WO4)2
Alex-ID
agm005246040
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.90
ų
Cell a
7.7338
Å
Cell b
7.7338
Å
Cell c
7.5098
Å
α angle
62.37
°
β angle
62.37
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdTl(WO4)2
Gd
2.00 · 8.3%
Tl
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
-2.4795
eV/atom
Corrected total energy
-223.5473
eV
Raw total energy
-194.9066
eV

Electronic Structure

Indirect band gap
2.8682
eV
Direct band gap
2.8682
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9996
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

GdTl(WO4)2

Computed at

2022-12-12 23:26:28.932694

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: agm005246040).

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 agm005246040
data_agm005246040
_cell_length_a     7.73379
_cell_length_b     7.73379
_cell_length_c     7.50979
_cell_angle_alpha  62.36523
_cell_angle_beta   62.36523
_cell_angle_gamma  88.63512
_cell_volume       341.90206
_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 0.77612 0.22388 0.75000 1.00000
  Gd2 Gd 0.22388 0.77612 0.25000 1.00000
  Tl1 Tl 0.21298 0.78702 0.75000 1.00000
  Tl2 Tl 0.78702 0.21298 0.25000 1.00000
  W1 W 0.69938 0.69001 0.78506 1.00000
  W2 W 0.30062 0.30999 0.21494 1.00000
  W3 W 0.30999 0.30062 0.71494 1.00000
  W4 W 0.69001 0.69938 0.28506 1.00000
  O1 O 0.62370 0.74962 0.55932 1.00000
  O2 O 0.37630 0.25038 0.44068 1.00000
  O3 O 0.25038 0.37630 0.94068 1.00000
  O4 O 0.74962 0.62370 0.05932 1.00000
  O5 O 0.36594 0.06094 0.87437 1.00000
  O6 O 0.63406 0.93906 0.12563 1.00000
  O7 O 0.93906 0.63406 0.62563 1.00000
  O8 O 0.06094 0.36594 0.37437 1.00000
  O9 O 0.59149 0.37370 0.96615 1.00000
  O10 O 0.40851 0.62630 0.03385 1.00000
  O11 O 0.62630 0.40851 0.53385 1.00000
  O12 O 0.37370 0.59149 0.46615 1.00000
  O13 O 0.77152 0.95434 0.69356 1.00000
  O14 O 0.22848 0.04566 0.30644 1.00000
  O15 O 0.04566 0.22848 0.80644 1.00000
  O16 O 0.95434 0.77152 0.19356 1.00000
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