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Zn2SnWO6

Alexandria ALEX

Alex-ID: agm005506285 · Space group: P1 (#1)

Basic Information

Formula
Zn2SnWO6
Alex-ID
agm005506285
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.65
ų
Cell a
6.3185
Å
Cell b
5.2474
Å
Cell c
5.3883
Å
α angle
81.70
°
β angle
126.22
°
γ angle
102.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SnWO6
Zn
2.00 · 20.0%
Sn
1.00 · 10.0%
W
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-1.8757
eV/atom
Corrected total energy
-68.0190
eV
Raw total energy
-59.4542
eV

Electronic Structure

Indirect band gap
2.3414
eV
Direct band gap
2.3550
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2080_spg1

Decomposition

SnO2 ZnO WO2

Computed at

2023-03-20 13:37:22.110720

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: agm005506285).

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 agm005506285
data_agm005506285
_cell_length_a     6.31848
_cell_length_b     5.24740
_cell_length_c     5.38833
_cell_angle_alpha  81.69874
_cell_angle_beta   126.22351
_cell_angle_gamma  102.55431
_cell_volume       140.64805
_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
  Zn1 Zn 0.54240 0.33727 0.64134 1.00000
  Zn2 Zn 0.56044 0.97045 0.25403 1.00000
  Sn1 Sn 0.17295 0.47903 0.70642 1.00000
  W1 W 0.94154 0.91951 0.98715 1.00000
  O1 O 0.94826 0.67667 0.27366 1.00000
  O2 O 0.84550 0.21005 0.63485 1.00000
  O3 O 0.26683 0.15877 0.23907 1.00000
  O4 O 0.70361 0.08662 0.00556 1.00000
  O5 O 0.19099 0.77572 0.94059 1.00000
  O6 O 0.66568 0.71514 0.62558 1.00000
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