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CuH2SO5

Alexandria ALEX

Alex-ID: agm005253779 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CuH2SO5
Alex-ID
agm005253779
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.93
ų
Cell a
5.0407
Å
Cell b
5.3255
Å
Cell c
7.9360
Å
α angle
110.96
°
β angle
107.94
°
γ angle
86.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH2SO5
Cu
2.00 · 11.1%
H
4.00 · 22.2%
S
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5505
eV/atom
Corrected total energy
-107.0247
eV
Raw total energy
-98.6749
eV

Electronic Structure

Indirect band gap
0.5568
eV
Direct band gap
0.7129
eV
DOS at Fermi level
-0.2363
Total magnetisation
1.9835
μB

Additional Information

Prototype ID

ABC2D5_125_spg2

Decomposition

CuH2SO5

Computed at

2022-12-12 12:20:24.087006

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: agm005253779).

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 agm005253779
data_agm005253779
_cell_length_a     5.04071
_cell_length_b     5.32547
_cell_length_c     7.93602
_cell_angle_alpha  110.96366
_cell_angle_beta   107.94419
_cell_angle_gamma  86.65724
_cell_volume       188.93400
_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 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79102 0.40694 0.78109 1.00000
  H2 H 0.20898 0.59306 0.21891 1.00000
  H3 H 0.99823 0.42167 0.67167 1.00000
  H4 H 0.00177 0.57833 0.32833 1.00000
  S1 S 0.38585 0.07462 0.76437 1.00000
  S2 S 0.61415 0.92538 0.23563 1.00000
  O1 O 0.74212 0.83135 0.07882 1.00000
  O2 O 0.25788 0.16865 0.92118 1.00000
  O3 O 0.30342 0.84621 0.15245 1.00000
  O4 O 0.69658 0.15379 0.84755 1.00000
  O5 O 0.66123 0.22397 0.32380 1.00000
  O6 O 0.33877 0.77603 0.67620 1.00000
  O7 O 0.72891 0.78942 0.37229 1.00000
  O8 O 0.27109 0.21058 0.62771 1.00000
  O9 O 0.15884 0.48305 0.28486 1.00000
  O10 O 0.84116 0.51695 0.71514 1.00000
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