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BaWO4

Alexandria ALEX

Alex-ID: agm003210491 · Space group: P2_1/m (#11)

Basic Information

Formula
BaWO4
Alex-ID
agm003210491
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
187.14
ų
Cell a
5.9331
Å
Cell b
4.1592
Å
Cell c
7.8398
Å
α angle
75.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaWO4
Ba
2.00 · 16.7%
W
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-2.6658
eV/atom
Corrected total energy
-101.4073
eV
Raw total energy
-87.0870
eV

Electronic Structure

Indirect band gap
2.6225
eV
Direct band gap
2.6225
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

BaWO4

Computed at

2021-12-04 10:01:49.781696

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: agm003210491).

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 agm003210491
data_agm003210491
_cell_length_a     5.93305
_cell_length_b     4.15918
_cell_length_c     7.83980
_cell_angle_alpha  75.30952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.13565
_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 0.25000 0.82470 0.32188 1.00000
  Ba2 Ba 0.75000 0.17530 0.67812 1.00000
  W1 W 0.75000 0.35814 0.17708 1.00000
  W2 W 0.25000 0.64186 0.82292 1.00000
  O1 O 0.47028 0.68198 0.64881 1.00000
  O2 O 0.52972 0.31802 0.35119 1.00000
  O3 O 0.02972 0.68198 0.64881 1.00000
  O4 O 0.25000 0.08126 0.83830 1.00000
  O5 O 0.97028 0.31802 0.35119 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.75000 0.91874 0.16170 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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