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RbGd(WO4)2

Alexandria ALEX

Alex-ID: agm005268808 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbGd(WO4)2
Alex-ID
agm005268808
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
342.91
ų
Cell a
7.7340
Å
Cell b
7.7340
Å
Cell c
7.5249
Å
α angle
62.42
°
β angle
62.42
°
γ angle
88.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGd(WO4)2
Rb
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
-2.6455
eV/atom
Corrected total energy
-224.7339
eV
Raw total energy
-196.0932
eV

Electronic Structure

Indirect band gap
3.2191
eV
Direct band gap
3.2312
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9251
μB

Additional Information

Prototype ID

ABC2D8_2_spg15

Decomposition

RbGd(WO4)2

Computed at

2022-12-12 23:13:39.214505

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: agm005268808).

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 agm005268808
data_agm005268808
_cell_length_a     7.73402
_cell_length_b     7.73402
_cell_length_c     7.52489
_cell_angle_alpha  62.41780
_cell_angle_beta   62.41780
_cell_angle_gamma  88.70436
_cell_volume       342.90783
_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
  Rb1 Rb 0.20518 0.79482 0.75000 1.00000
  Rb2 Rb 0.79482 0.20518 0.25000 1.00000
  Gd1 Gd 0.77600 0.22400 0.75000 1.00000
  Gd2 Gd 0.22400 0.77600 0.25000 1.00000
  W1 W 0.69882 0.68937 0.78553 1.00000
  W2 W 0.31063 0.30118 0.71447 1.00000
  W3 W 0.30118 0.31063 0.21447 1.00000
  W4 W 0.68937 0.69882 0.28553 1.00000
  O1 O 0.40722 0.62541 0.03473 1.00000
  O2 O 0.37459 0.59278 0.46527 1.00000
  O3 O 0.59278 0.37459 0.96527 1.00000
  O4 O 0.62541 0.40722 0.53473 1.00000
  O5 O 0.94118 0.63739 0.62676 1.00000
  O6 O 0.36261 0.05882 0.87324 1.00000
  O7 O 0.05882 0.36261 0.37324 1.00000
  O8 O 0.63739 0.94118 0.12676 1.00000
  O9 O 0.62493 0.74840 0.56038 1.00000
  O10 O 0.25160 0.37507 0.93962 1.00000
  O11 O 0.37507 0.25160 0.43962 1.00000
  O12 O 0.74840 0.62493 0.06038 1.00000
  O13 O 0.76968 0.95352 0.69690 1.00000
  O14 O 0.04648 0.23032 0.80310 1.00000
  O15 O 0.23032 0.04648 0.30310 1.00000
  O16 O 0.95352 0.76968 0.19690 1.00000
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