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ZnSn2O5

Alexandria ALEX

Alex-ID: agm005222445 · Space group: P-1 (#2)

Basic Information

Formula
ZnSn2O5
Alex-ID
agm005222445
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
232.30
ų
Cell a
3.3269
Å
Cell b
5.6752
Å
Cell c
12.9194
Å
α angle
96.51
°
β angle
90.05
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn2O5
Zn
2.00 · 12.5%
Sn
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-1.8791
eV/atom
Corrected total energy
-98.2158
eV
Raw total energy
-91.1929
eV

Electronic Structure

Indirect band gap
0.9552
eV
Direct band gap
1.0079
eV
DOS at Fermi level
-0.0731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_776_spg2

Decomposition

SnO2 ZnO

Computed at

2023-05-07 11:32:03.144630

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: agm005222445).

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 agm005222445
data_agm005222445
_cell_length_a     3.32689
_cell_length_b     5.67522
_cell_length_c     12.91939
_cell_angle_alpha  96.50833
_cell_angle_beta   90.05193
_cell_angle_gamma  106.44927
_cell_volume       232.29806
_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 0.49045 0.99835 0.25325 1.00000
  Zn2 Zn 0.51052 0.00220 0.74665 1.00000
  Sn1 Sn 0.76014 0.51915 0.11787 1.00000
  Sn2 Sn 0.24108 0.48137 0.88204 1.00000
  Sn3 Sn 0.21751 0.43129 0.60166 1.00000
  Sn4 Sn 0.78347 0.56928 0.39827 1.00000
  O1 O 0.32325 0.64402 0.74959 1.00000
  O2 O 0.67782 0.35654 0.25032 1.00000
  O3 O 0.18609 0.36640 0.04989 1.00000
  O4 O 0.81512 0.63411 0.95002 1.00000
  O5 O 0.17378 0.34212 0.43854 1.00000
  O6 O 0.82723 0.65847 0.56139 1.00000
  O7 O 0.38613 0.78208 0.36396 1.00000
  O8 O 0.61486 0.21850 0.63596 1.00000
  O9 O 0.07157 0.12986 0.82558 1.00000
  O10 O 0.92947 0.87068 0.17432 1.00000
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