Navigation

HEAS Data Platform · Materials Science Database

Si3(WO6)2

Alexandria ALEX

Alex-ID: agm003276752 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Si3(WO6)2
Alex-ID
agm003276752
Elements
3
Sites
68
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
867.58
ų
Cell a
10.4067
Å
Cell b
10.4067
Å
Cell c
10.4067
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3(WO6)2
Si
12.00 · 17.6%
W
8.00 · 11.8%
O
48.00 · 70.6%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-2.6139
eV/atom
Corrected total energy
-584.4391
eV
Raw total energy
-515.9212
eV

Electronic Structure

Indirect band gap
3.0617
eV
Direct band gap
3.0819
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C12_35_spg230

Decomposition

WO3 SiO2

Computed at

2022-05-15 00:39:56.513679

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: agm003276752).

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 agm003276752
data_agm003276752
_cell_length_a     10.40666
_cell_length_b     10.40666
_cell_length_c     10.40666
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       867.58455
_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
  Si1 Si 0.87500 0.75000 0.62500 1.00000
  Si2 Si 0.12500 0.25000 0.37500 1.00000
  Si3 Si 0.25000 0.87500 0.62500 1.00000
  Si4 Si 0.87500 0.12500 0.75000 1.00000
  Si5 Si 0.75000 0.62500 0.87500 1.00000
  Si6 Si 0.62500 0.37500 0.25000 1.00000
  Si7 Si 0.62500 0.25000 0.87500 1.00000
  Si8 Si 0.12500 0.87500 0.25000 1.00000
  Si9 Si 0.37500 0.62500 0.75000 1.00000
  Si10 Si 0.25000 0.37500 0.12500 1.00000
  Si11 Si 0.75000 0.12500 0.37500 1.00000
  Si12 Si 0.37500 0.75000 0.12500 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.50000 0.00000 1.00000
  W3 W 0.00000 0.50000 0.50000 1.00000
  W4 W 0.00000 0.50000 0.00000 1.00000
  W5 W 0.50000 0.00000 0.00000 1.00000
  W6 W 0.00000 0.00000 0.50000 1.00000
  W7 W 0.50000 0.00000 0.50000 1.00000
  W8 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.41675 0.80746 0.30849 1.00000
  O2 O 0.60929 0.50103 0.19254 1.00000
  O3 O 0.69254 0.60929 0.00103 1.00000
  O4 O 0.50103 0.69254 0.10929 1.00000
  O5 O 0.69151 0.69254 0.58325 1.00000
  O6 O 0.89071 0.08325 0.89174 1.00000
  O7 O 0.60929 0.10826 0.91675 1.00000
  O8 O 0.10826 0.69151 0.49897 1.00000
  O9 O 0.80849 0.39174 0.00103 1.00000
  O10 O 0.50103 0.80849 0.89174 1.00000
  O11 O 0.10826 0.41675 0.10929 1.00000
  O12 O 0.39174 0.50103 0.30849 1.00000
  O13 O 0.08325 0.69151 0.19254 1.00000
  O14 O 0.69254 0.08325 0.19151 1.00000
  O15 O 0.41675 0.60929 0.60826 1.00000
  O16 O 0.80746 0.99897 0.39071 1.00000
  O17 O 0.99897 0.89071 0.30746 1.00000
  O18 O 0.08325 0.39174 0.39071 1.00000
  O19 O 0.99897 0.10826 0.19151 1.00000
  O20 O 0.19151 0.60826 0.99897 1.00000
  O21 O 0.80849 0.41675 0.30746 1.00000
  O22 O 0.39174 0.89071 0.58325 1.00000
  O23 O 0.80746 0.80849 0.91675 1.00000
  O24 O 0.89071 0.80746 0.49897 1.00000
  O25 O 0.58325 0.19254 0.69151 1.00000
  O26 O 0.39071 0.49897 0.80746 1.00000
  O27 O 0.30746 0.39071 0.99897 1.00000
  O28 O 0.49897 0.30746 0.89071 1.00000
  O29 O 0.30849 0.30746 0.41675 1.00000
  O30 O 0.10929 0.91675 0.10826 1.00000
  O31 O 0.39071 0.89174 0.08325 1.00000
  O32 O 0.89174 0.30849 0.50103 1.00000
  O33 O 0.10929 0.19254 0.50103 1.00000
  O34 O 0.19254 0.19151 0.08325 1.00000
  O35 O 0.60826 0.10929 0.41675 1.00000
  O36 O 0.30849 0.00103 0.39174 1.00000
  O37 O 0.19151 0.58325 0.69254 1.00000
  O38 O 0.00103 0.89174 0.80849 1.00000
  O39 O 0.91675 0.60826 0.60929 1.00000
  O40 O 0.00103 0.10929 0.69254 1.00000
  O41 O 0.19254 0.00103 0.60929 1.00000
  O42 O 0.58325 0.39071 0.39174 1.00000
  O43 O 0.30746 0.91675 0.80849 1.00000
  O44 O 0.91675 0.30849 0.80746 1.00000
  O45 O 0.60826 0.49897 0.69151 1.00000
  O46 O 0.89174 0.58325 0.89071 1.00000
  O47 O 0.49897 0.19151 0.10826 1.00000
  O48 O 0.69151 0.99897 0.60826 1.00000
Get direct link