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SnWO4

Alexandria ALEX

Alex-ID: agm005291029 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
SnWO4
Alex-ID
agm005291029
Elements
3
Sites
24
Space group
P2_13 (#198)
Crystal system
cubic
Volume
443.82
ų
Cell a
7.6278
Å
Cell b
7.6278
Å
Cell c
7.6278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnWO4
Sn
4.00 · 16.7%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
-1.9466
eV/atom
Corrected total energy
-193.8733
eV
Raw total energy
-165.2327
eV

Electronic Structure

Indirect band gap
3.9436
eV
Direct band gap
3.9727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_486_spg198

Decomposition

SnO2 WO2

Computed at

2023-05-10 00:33:44.146958

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: agm005291029).

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 agm005291029
data_agm005291029
_cell_length_a     7.62785
_cell_length_b     7.62785
_cell_length_c     7.62785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.81900
_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
  Sn1 Sn 0.82735 0.82735 0.82735 1.00000
  Sn2 Sn 0.67265 0.17265 0.32735 1.00000
  Sn3 Sn 0.32735 0.67265 0.17265 1.00000
  Sn4 Sn 0.17265 0.32735 0.67265 1.00000
  W1 W 0.16770 0.16770 0.16770 1.00000
  W2 W 0.33230 0.83230 0.66770 1.00000
  W3 W 0.66770 0.33230 0.83230 1.00000
  W4 W 0.83230 0.66770 0.33230 1.00000
  O1 O 0.64352 0.22702 0.04540 1.00000
  O2 O 0.14352 0.27298 0.95460 1.00000
  O3 O 0.35648 0.72702 0.45460 1.00000
  O4 O 0.27298 0.95460 0.14352 1.00000
  O5 O 0.45460 0.35648 0.72702 1.00000
  O6 O 0.95460 0.14352 0.27298 1.00000
  O7 O 0.22702 0.04540 0.64352 1.00000
  O8 O 0.04540 0.64352 0.22702 1.00000
  O9 O 0.30363 0.30363 0.30363 1.00000
  O10 O 0.19637 0.69637 0.80363 1.00000
  O11 O 0.80363 0.19637 0.69637 1.00000
  O12 O 0.69637 0.80363 0.19637 1.00000
  O13 O 0.85648 0.77298 0.54540 1.00000
  O14 O 0.54540 0.85648 0.77298 1.00000
  O15 O 0.77298 0.54540 0.85648 1.00000
  O16 O 0.72702 0.45460 0.35648 1.00000
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