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Sb2WO6

Alexandria ALEX

Alex-ID: agm003222964 · Space group: P2_1 (#4)

Basic Information

Formula
Sb2WO6
Alex-ID
agm003222964
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
265.70
ų
Cell a
5.0580
Å
Cell b
5.6221
Å
Cell c
9.3855
Å
α angle
84.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2WO6
Sb
4.00 · 22.2%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9557
eV/atom
Corrected total energy
-137.0974
eV
Raw total energy
-119.9680
eV

Electronic Structure

Indirect band gap
1.0551
eV
Direct band gap
1.0650
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_244_spg4

Decomposition

Sb2WO6

Computed at

2021-12-07 11:42:23.985285

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: agm003222964).

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 agm003222964
data_agm003222964
_cell_length_a     5.05799
_cell_length_b     5.62212
_cell_length_c     9.38550
_cell_angle_alpha  84.58573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.70132
_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
  Sb1 Sb 0.44821 0.39137 0.16629 1.00000
  Sb2 Sb 0.05776 0.89067 0.16591 1.00000
  Sb3 Sb 0.94821 0.60863 0.83371 1.00000
  Sb4 Sb 0.55776 0.10933 0.83409 1.00000
  W1 W 0.01453 0.24868 0.50254 1.00000
  W2 W 0.51453 0.75132 0.49746 1.00000
  O1 O 0.76561 0.52018 0.44475 1.00000
  O2 O 0.74098 0.02120 0.44442 1.00000
  O3 O 0.24098 0.97880 0.55558 1.00000
  O4 O 0.26561 0.47982 0.55525 1.00000
  O5 O 0.86151 0.23423 0.69104 1.00000
  O6 O 0.14267 0.26698 0.30889 1.00000
  O7 O 0.64267 0.73302 0.69111 1.00000
  O8 O 0.36151 0.76577 0.30896 1.00000
  O9 O 0.18668 0.61133 0.05925 1.00000
  O10 O 0.32097 0.11072 0.06056 1.00000
  O11 O 0.68668 0.38867 0.94075 1.00000
  O12 O 0.82097 0.88928 0.93944 1.00000
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