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Au(SeO3)2

Alexandria ALEX

Alex-ID: agm005686184 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Au(SeO3)2
Alex-ID
agm005686184
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.85
ų
Cell a
7.9190
Å
Cell b
6.3413
Å
Cell c
6.3413
Å
α angle
78.94
°
β angle
73.22
°
γ angle
73.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(SeO3)2
Au
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.8390
eV/atom
Corrected total energy
-95.1184
eV
Raw total energy
-86.6909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
6.9114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3041_spg2

Decomposition

Au2Se3O10 SeO2

Computed at

2023-07-09 02:26:37.052005

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: agm005686184).

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 agm005686184
data_agm005686184
_cell_length_a     7.91904
_cell_length_b     6.34131
_cell_length_c     6.34131
_cell_angle_alpha  78.94051
_cell_angle_beta   73.22115
_cell_angle_gamma  73.22113
_cell_volume       289.85309
_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
  Au1 Au 0.25000 0.11364 0.88636 1.00000
  Au2 Au 0.75000 0.88636 0.11364 1.00000
  Se1 Se 0.29608 0.65471 0.71309 1.00000
  Se2 Se 0.20392 0.28691 0.34529 1.00000
  Se3 Se 0.70392 0.34529 0.28691 1.00000
  Se4 Se 0.79608 0.71309 0.65471 1.00000
  O1 O 0.51137 0.68425 0.61148 1.00000
  O2 O 0.98863 0.38852 0.31575 1.00000
  O3 O 0.48863 0.31575 0.38852 1.00000
  O4 O 0.01137 0.61148 0.68425 1.00000
  O5 O 0.82357 0.88087 0.39755 1.00000
  O6 O 0.67643 0.60245 0.11913 1.00000
  O7 O 0.17643 0.11913 0.60245 1.00000
  O8 O 0.32357 0.39755 0.88087 1.00000
  O9 O 0.20422 0.80725 0.94548 1.00000
  O10 O 0.29578 0.05452 0.19275 1.00000
  O11 O 0.79578 0.19275 0.05452 1.00000
  O12 O 0.70422 0.94548 0.80725 1.00000
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