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Cu(S3O)2

Alexandria ALEX

Alex-ID: agm005726164 · Space group: C2/c (#15)

Basic Information

Formula
Cu(S3O)2
Alex-ID
agm005726164
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
494.61
ų
Cell a
11.3899
Å
Cell b
5.0139
Å
Cell c
11.3899
Å
α angle
61.06
°
β angle
71.02
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(S3O)2
Cu
2.00 · 11.1%
S
12.00 · 66.7%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.8230
eV/atom
Corrected total energy
-92.4955
eV
Raw total energy
-81.7248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
8.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2991_spg15

Decomposition

CuS S8O SO2

Computed at

2023-07-09 05:51:53.461288

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: agm005726164).

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 agm005726164
data_agm005726164
_cell_length_a     11.38991
_cell_length_b     5.01392
_cell_length_c     11.38991
_cell_angle_alpha  61.06011
_cell_angle_beta   71.01671
_cell_angle_gamma  61.06009
_cell_volume       494.61129
_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
  Cu1 Cu 0.78974 0.75000 0.21026 1.00000
  Cu2 Cu 0.21026 0.25000 0.78974 1.00000
  S1 S 0.34800 0.50762 0.74519 1.00000
  S2 S 0.25481 0.99238 0.65200 1.00000
  S3 S 0.65200 0.49238 0.25481 1.00000
  S4 S 0.74519 0.00762 0.34800 1.00000
  S5 S 0.01637 0.03859 0.62533 1.00000
  S6 S 0.37467 0.46141 0.98363 1.00000
  S7 S 0.98363 0.96141 0.37467 1.00000
  S8 S 0.62533 0.53859 0.01637 1.00000
  S9 S 0.21002 0.85086 0.99896 1.00000
  S10 S 0.00104 0.64914 0.78998 1.00000
  S11 S 0.78998 0.14914 0.00104 1.00000
  S12 S 0.99896 0.35086 0.21002 1.00000
  O1 O 0.37200 0.14488 0.09316 1.00000
  O2 O 0.90684 0.35512 0.62800 1.00000
  O3 O 0.62800 0.85512 0.90684 1.00000
  O4 O 0.09316 0.64488 0.37200 1.00000
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