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Sn(WO4)2

Alexandria ALEX

Alex-ID: agm005508444 · Space group: P-1 (#2)

Basic Information

Formula
Sn(WO4)2
Alex-ID
agm005508444
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.76
ų
Cell a
5.0737
Å
Cell b
5.4980
Å
Cell c
6.8101
Å
α angle
110.65
°
β angle
91.09
°
γ angle
104.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(WO4)2
Sn
1.00 · 9.1%
W
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-1.9996
eV/atom
Corrected total energy
-91.5710
eV
Raw total energy
-77.2506
eV

Electronic Structure

Indirect band gap
3.3023
eV
Direct band gap
3.3291
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_159_spg2

Decomposition

SnO2 WO3

Computed at

2023-03-15 10:59:18.060882

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: agm005508444).

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 agm005508444
data_agm005508444
_cell_length_a     5.07369
_cell_length_b     5.49799
_cell_length_c     6.81012
_cell_angle_alpha  110.65002
_cell_angle_beta   91.09049
_cell_angle_gamma  104.64430
_cell_volume       170.75661
_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 0.50000 0.00000 0.00000 1.00000
  W1 W 0.24466 0.52979 0.18316 1.00000
  W2 W 0.75534 0.47021 0.81684 1.00000
  O1 O 0.16295 0.71899 0.42354 1.00000
  O2 O 0.36581 0.26932 0.24505 1.00000
  O3 O 0.12202 0.70361 0.97256 1.00000
  O4 O 0.41188 0.24013 0.84410 1.00000
  O5 O 0.63419 0.73068 0.75495 1.00000
  O6 O 0.83705 0.28101 0.57646 1.00000
  O7 O 0.87798 0.29639 0.02744 1.00000
  O8 O 0.58812 0.75987 0.15590 1.00000
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