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Ba2W(Cl2O)2

Alexandria ALEX

Alex-ID: agm004565002 · Space group: C2/m (#12)

Basic Information

Formula
Ba2W(Cl2O)2
Alex-ID
agm004565002
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.93
ų
Cell a
5.5326
Å
Cell b
6.5719
Å
Cell c
6.5719
Å
α angle
66.11
°
β angle
77.38
°
γ angle
77.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2W(Cl2O)2
Ba
2.00 · 22.2%
W
1.00 · 11.1%
Cl
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3637
eV/atom
Formation energy
-2.2890
eV/atom
Corrected total energy
-52.3318
eV
Raw total energy
-46.5763
eV

Electronic Structure

Indirect band gap
3.4193
eV
Direct band gap
3.6277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0290
μB

Additional Information

Prototype ID

AB2C2D4_90_spg12

Decomposition

BaCl2 WO2

Computed at

2022-06-19 18:09:38.363082

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: agm004565002).

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 agm004565002
data_agm004565002
_cell_length_a     5.53256
_cell_length_b     6.57191
_cell_length_c     6.57191
_cell_angle_alpha  66.10878
_cell_angle_beta   77.38145
_cell_angle_gamma  77.38145
_cell_volume       210.92535
_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 0.18544 0.68178 0.68178 1.00000
  Ba2 Ba 0.81456 0.31822 0.31822 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.29847 0.64030 0.16667 1.00000
  Cl2 Cl 0.70153 0.83333 0.35970 1.00000
  Cl3 Cl 0.70153 0.35970 0.83333 1.00000
  Cl4 Cl 0.29847 0.16667 0.64030 1.00000
  O1 O 0.22377 0.14426 0.14426 1.00000
  O2 O 0.77623 0.85574 0.85574 1.00000
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