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BaBi(WO4)2

Alexandria ALEX

Alex-ID: agm004875134 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
BaBi(WO4)2
Alex-ID
agm004875134
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
217.18
ų
Cell a
5.4722
Å
Cell b
5.4722
Å
Cell c
8.9509
Å
α angle
72.20
°
β angle
72.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaBi(WO4)2
Ba
1.00 · 8.3%
Bi
1.00 · 8.3%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3070
eV/atom
Formation energy
-2.0501
eV/atom
Corrected total energy
-95.9764
eV
Raw total energy
-81.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4260
Total magnetisation
1.0297
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Bi2WO6 BaWO4 WO2

Computed at

2023-01-01 22:25:20.522619

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: agm004875134).

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 agm004875134
data_agm004875134
_cell_length_a     5.47216
_cell_length_b     5.47216
_cell_length_c     8.95094
_cell_angle_alpha  72.20121
_cell_angle_beta   72.20121
_cell_angle_gamma  60.00000
_cell_volume       217.18245
_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
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  W1 W 0.74689 0.74689 0.75933 1.00000
  W2 W 0.25311 0.25311 0.24067 1.00000
  O1 O 0.67488 0.67488 0.97537 1.00000
  O2 O 0.32512 0.32512 0.02463 1.00000
  O3 O 0.55601 0.22736 0.30184 1.00000
  O4 O 0.77264 0.44399 0.69816 1.00000
  O5 O 0.08521 0.77264 0.69816 1.00000
  O6 O 0.22736 0.91479 0.30184 1.00000
  O7 O 0.91479 0.55601 0.30184 1.00000
  O8 O 0.44399 0.08521 0.69816 1.00000
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