Gd2(WO4)3

Alexandria ALEX

Alex-ID: agm005253294 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula

Gd2(WO4)3

Alex-ID

agm005253294

Elements

Sites

Space group

Pbcn (#60)

Crystal system

orthorhombic

Volume

1,546.01

Å³

Cell a

10.3841

Cell b

10.2977

Cell c

17.7458

α angle

54.56

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Gd2(WO4)3

8.00 · 11.8%

12.00 · 17.6%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0159

eV/atom

Formation energy

-2.7260

eV/atom

Corrected total energy

-691.4497

Raw total energy

-605.5278

Electronic Structure

Indirect band gap

3.7696

Direct band gap

3.7774

DOS at Fermi level

0.0000

Total magnetisation

55.3997

μB

Additional Information

Prototype ID

A2B3C12_3_spg14

Decomposition

Gd2WO6 WO3

Computed at

2023-05-02 08:45:08.945454

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: agm005253294).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253294
data_agm005253294
_cell_length_a     10.38409
_cell_length_b     10.29770
_cell_length_c     17.74580
_cell_angle_alpha  54.55949
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1546.00734
_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 0.96936 0.63272 0.11719 1.00000
  Gd2 Gd 0.03059 0.13304 0.61717 1.00000
  Gd3 Gd 0.53059 0.86696 0.88283 1.00000
  Gd4 Gd 0.46936 0.36728 0.38281 1.00000
  Gd5 Gd 0.53064 0.63272 0.61719 1.00000
  Gd6 Gd 0.46941 0.13304 0.11717 1.00000
  Gd7 Gd 0.96941 0.86696 0.38283 1.00000
  Gd8 Gd 0.03064 0.36728 0.88281 1.00000
  W1 W 0.75011 0.47327 0.49983 1.00000
  W2 W 0.61165 0.74612 0.14260 1.00000
  W3 W 0.88836 0.03126 0.85748 1.00000
  W4 W 0.38836 0.96874 0.64252 1.00000
  W5 W 0.11165 0.25388 0.35740 1.00000
  W6 W 0.25011 0.52673 0.00017 1.00000
  W7 W 0.74989 0.47327 0.99983 1.00000
  W8 W 0.88835 0.74612 0.64260 1.00000
  W9 W 0.61164 0.03126 0.35748 1.00000
  W10 W 0.11164 0.96874 0.14252 1.00000
  W11 W 0.38835 0.25388 0.85740 1.00000
  W12 W 0.24989 0.52673 0.50017 1.00000
  O1 O 0.08483 0.79767 0.13958 1.00000
  O2 O 0.33855 0.50408 0.42040 1.00000
  O3 O 0.16121 0.34476 0.58012 1.00000
  O4 O 0.41541 0.07678 0.86054 1.00000
  O5 O 0.86074 0.30732 0.56455 1.00000
  O6 O 0.78216 0.69930 0.15747 1.00000
  O7 O 0.71789 0.01376 0.84274 1.00000
  O8 O 0.63946 0.43634 0.43527 1.00000
  O9 O 0.97914 0.05421 0.76309 1.00000
  O10 O 0.52082 0.58044 0.23698 1.00000
  O11 O 0.55946 0.78346 0.03434 1.00000
  O12 O 0.94084 0.85251 0.96578 1.00000
  O13 O 0.44084 0.14749 0.53422 1.00000
  O14 O 0.05946 0.21654 0.46566 1.00000
  O15 O 0.02082 0.41956 0.26302 1.00000
  O16 O 0.47914 0.94579 0.73691 1.00000
  O17 O 0.13946 0.56366 0.06473 1.00000
  O18 O 0.21789 0.98624 0.65726 1.00000
  O19 O 0.28216 0.30070 0.34253 1.00000
  O20 O 0.36074 0.69268 0.93545 1.00000
  O21 O 0.83855 0.49592 0.07960 1.00000
  O22 O 0.91541 0.92322 0.63946 1.00000
  O23 O 0.66121 0.65524 0.91988 1.00000
  O24 O 0.58483 0.20233 0.36042 1.00000
  O25 O 0.41517 0.79767 0.63958 1.00000
  O26 O 0.33879 0.34476 0.08012 1.00000
  O27 O 0.08459 0.07678 0.36054 1.00000
  O28 O 0.16145 0.50408 0.92040 1.00000
  O29 O 0.63926 0.30732 0.06455 1.00000
  O30 O 0.71784 0.69930 0.65747 1.00000
  O31 O 0.78211 0.01376 0.34274 1.00000
  O32 O 0.86054 0.43634 0.93527 1.00000
  O33 O 0.52086 0.05421 0.26309 1.00000
  O34 O 0.97918 0.58044 0.73698 1.00000
  O35 O 0.94054 0.78346 0.53434 1.00000
  O36 O 0.55916 0.85251 0.46578 1.00000
  O37 O 0.05916 0.14749 0.03422 1.00000
  O38 O 0.44054 0.21654 0.96566 1.00000
  O39 O 0.47918 0.41956 0.76302 1.00000
  O40 O 0.02086 0.94579 0.23691 1.00000
  O41 O 0.36054 0.56366 0.56473 1.00000
  O42 O 0.28211 0.98624 0.15726 1.00000
  O43 O 0.21784 0.30070 0.84253 1.00000
  O44 O 0.13926 0.69268 0.43545 1.00000
  O45 O 0.58459 0.92322 0.13946 1.00000
  O46 O 0.83879 0.65524 0.41988 1.00000
  O47 O 0.66145 0.49592 0.57960 1.00000
  O48 O 0.91517 0.20233 0.86042 1.00000

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