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Au2SO6

Alexandria ALEX

Alex-ID: agm005758991 · Space group: Pc (#7)

Basic Information

Formula
Au2SO6
Alex-ID
agm005758991
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
264.57
ų
Cell a
7.1915
Å
Cell b
4.6552
Å
Cell c
12.2196
Å
α angle
90.00
°
β angle
139.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2SO6
Au
4.00 · 22.2%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.0174
eV/atom
Corrected total energy
-99.1768
eV
Raw total energy
-89.4224
eV

Electronic Structure

Indirect band gap
0.8163
eV
Direct band gap
0.8355
eV
DOS at Fermi level
-0.1902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3101_spg7

Decomposition

SO12 Au2O3 AuSO4

Computed at

2023-07-13 01:35:40.150717

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: agm005758991).

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 agm005758991
data_agm005758991
_cell_length_a     7.19148
_cell_length_b     4.65520
_cell_length_c     12.21965
_cell_angle_alpha  89.99980
_cell_angle_beta   139.70405
_cell_angle_gamma  90.00063
_cell_volume       264.57115
_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 0.92732 0.91111 0.74390 1.00000
  Au2 Au 0.45971 0.42277 0.63609 1.00000
  Au3 Au 0.42732 0.58890 0.24391 1.00000
  Au4 Au 0.95971 0.07722 0.13609 1.00000
  S1 S 0.54515 0.58038 0.04665 1.00000
  S2 S 0.04516 0.91962 0.54666 1.00000
  O1 O 0.22105 0.74671 0.27897 1.00000
  O2 O 0.14016 0.06308 0.69303 1.00000
  O3 O 0.22447 0.56772 0.89448 1.00000
  O4 O 0.16851 0.07209 0.50542 1.00000
  O5 O 0.63682 0.88825 0.08915 1.00000
  O6 O 0.17681 0.25329 0.11231 1.00000
  O7 O 0.67680 0.24671 0.61230 1.00000
  O8 O 0.13683 0.61175 0.58916 1.00000
  O9 O 0.66851 0.42791 0.00542 1.00000
  O10 O 0.72448 0.93228 0.39448 1.00000
  O11 O 0.64016 0.43692 0.19303 1.00000
  O12 O 0.72104 0.75330 0.77895 1.00000
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