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Sn(AuO3)2

Alexandria ALEX

Alex-ID: agm097614904 · Space group: P1 (#1)

Basic Information

Formula
Sn(AuO3)2
Alex-ID
agm097614904
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.36
ų
Cell a
4.0345
Å
Cell b
4.0575
Å
Cell c
9.2211
Å
α angle
91.93
°
β angle
85.30
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(AuO3)2
Sn
1.00 · 11.1%
Au
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.8912
eV/atom
Corrected total energy
-48.3277
eV
Raw total energy
-44.1140
eV

Electronic Structure

Indirect band gap
0.2408
eV
Direct band gap
0.4442
eV
DOS at Fermi level
1.5024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1730_spg2

Decomposition

AuO4 Au2O3 SnO2

Computed at

2025-04-07 05:00:18

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: agm097614904).

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 agm097614904
data_agm097614904
_cell_length_a     4.03454
_cell_length_b     4.05745
_cell_length_c     9.22115
_cell_angle_alpha  91.92523
_cell_angle_beta   85.29529
_cell_angle_gamma  89.96116
_cell_volume       150.35556
_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 0.54791 0.57981 0.75675 1.00000
  Au1 Au 0.99963 0.78282 0.01823 1.00000
  Au2 Au 0.61403 0.06161 0.48121 1.00000
  O1 O 0.50564 0.70408 0.98229 1.00000
  O2 O 0.60738 0.56819 0.52707 1.00000
  O3 O 0.55284 0.07643 0.70437 1.00000
  O4 O 0.65812 0.10400 0.26278 1.00000
  O5 O 0.03710 0.55612 0.81352 1.00000
  O6 O 0.97734 0.06694 0.20378 1.00000
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