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CuSO5

Alexandria ALEX

Alex-ID: agm005245529 · Space group: C2/c (#15)

Basic Information

Formula
CuSO5
Alex-ID
agm005245529
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
186.69
ų
Cell a
5.4925
Å
Cell b
5.5000
Å
Cell c
6.6035
Å
α angle
103.89
°
β angle
104.10
°
γ angle
92.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSO5
Cu
2.00 · 14.3%
S
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-1.2889
eV/atom
Corrected total energy
-84.2013
eV
Raw total energy
-75.8515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
9.4690
Total magnetisation
2.0954
μB

Additional Information

Prototype ID

ABC5_606_spg15

Decomposition

CuO5 CuSO4 SO12

Computed at

2023-05-06 20:32:20.253988

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: agm005245529).

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 agm005245529
data_agm005245529
_cell_length_a     5.49253
_cell_length_b     5.49999
_cell_length_c     6.60350
_cell_angle_alpha  103.88835
_cell_angle_beta   104.10310
_cell_angle_gamma  92.55695
_cell_volume       186.68598
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.32120 0.67918 0.75104 1.00000
  S2 S 0.67880 0.32082 0.24896 1.00000
  O1 O 0.90587 0.08984 0.74887 1.00000
  O2 O 0.09413 0.91016 0.25113 1.00000
  O3 O 0.57282 0.72748 0.89941 1.00000
  O4 O 0.42718 0.27252 0.10059 1.00000
  O5 O 0.11244 0.69692 0.86896 1.00000
  O6 O 0.88756 0.30308 0.13104 1.00000
  O7 O 0.30359 0.88885 0.63398 1.00000
  O8 O 0.69641 0.11115 0.36602 1.00000
  O9 O 0.27100 0.42884 0.60216 1.00000
  O10 O 0.72900 0.57116 0.39784 1.00000
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