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Ba(WO3)2

Alexandria ALEX

Alex-ID: agm005709843 · Space group: C2/m (#12)

Basic Information

Formula
Ba(WO3)2
Alex-ID
agm005709843
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.02
ų
Cell a
5.7629
Å
Cell b
5.5178
Å
Cell c
5.5178
Å
α angle
122.43
°
β angle
89.17
°
γ angle
89.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(WO3)2
Ba
1.00 · 11.1%
W
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.4887
eV/atom
Corrected total energy
-79.9765
eV
Raw total energy
-67.0608
eV

Electronic Structure

Indirect band gap
2.7199
eV
Direct band gap
2.7701
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_91_spg5

Decomposition

BaWO4 WO2

Computed at

2023-07-09 00:28:53.401836

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: agm005709843).

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 agm005709843
data_agm005709843
_cell_length_a     5.76291
_cell_length_b     5.51777
_cell_length_c     5.51777
_cell_angle_alpha  122.43343
_cell_angle_beta   89.17483
_cell_angle_gamma  89.17483
_cell_volume       148.02158
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  W1 W 0.50000 0.66073 0.33927 1.00000
  W2 W 0.50000 0.33927 0.66073 1.00000
  O1 O 0.69601 0.61303 0.61303 1.00000
  O2 O 0.31028 0.61492 0.99301 1.00000
  O3 O 0.31028 0.99301 0.61492 1.00000
  O4 O 0.68972 0.38508 0.00699 1.00000
  O5 O 0.30398 0.38697 0.38697 1.00000
  O6 O 0.68972 0.00699 0.38508 1.00000
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