Navigation

HEAS Data Platform · Materials Science Database

CuH6SO7

Alexandria ALEX

Alex-ID: agm005282578 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
CuH6SO7
Alex-ID
agm005282578
Elements
4
Sites
30
Space group
Cc (#9)
Crystal system
monoclinic
Volume
275.22
ų
Cell a
7.2934
Å
Cell b
7.2934
Å
Cell c
7.3718
Å
α angle
87.82
°
β angle
87.82
°
γ angle
135.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH6SO7
Cu
2.00 · 6.7%
H
12.00 · 40.0%
S
2.00 · 6.7%
O
14.00 · 46.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.4777
eV/atom
Corrected total energy
-169.1967
eV
Raw total energy
-158.0377
eV

Electronic Structure

Indirect band gap
0.8092
eV
Direct band gap
0.8595
eV
DOS at Fermi level
-0.1590
Total magnetisation
2.0977
μB

Additional Information

Prototype ID

ABC6D7_1_spg9

Decomposition

H10SO8 CuH2SO5 CuO

Computed at

2023-05-14 02:50:02.103719

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: agm005282578).

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 agm005282578
data_agm005282578
_cell_length_a     7.29340
_cell_length_b     7.29340
_cell_length_c     7.37182
_cell_angle_alpha  87.81764
_cell_angle_beta   87.81764
_cell_angle_gamma  135.14120
_cell_volume       275.21563
_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 0.13406 0.86536 0.00667 1.00000
  Cu2 Cu 0.86536 0.13406 0.50667 1.00000
  H1 H 0.17893 0.97055 0.65366 1.00000
  H2 H 0.97055 0.17893 0.15366 1.00000
  H3 H 0.42605 0.03197 0.71766 1.00000
  H4 H 0.03197 0.42605 0.21766 1.00000
  H5 H 0.27689 0.44017 0.71054 1.00000
  H6 H 0.44017 0.27689 0.21054 1.00000
  H7 H 0.35234 0.40807 0.51500 1.00000
  H8 H 0.40807 0.35234 0.01500 1.00000
  H9 H 0.71817 0.39688 0.97774 1.00000
  H10 H 0.39688 0.71817 0.47774 1.00000
  H11 H 0.88460 0.50914 0.78163 1.00000
  H12 H 0.50914 0.88460 0.28163 1.00000
  S1 S 0.62252 0.85173 0.92481 1.00000
  S2 S 0.85173 0.62252 0.42481 1.00000
  O1 O 0.67063 0.00417 0.75151 1.00000
  O2 O 0.00417 0.67063 0.25151 1.00000
  O3 O 0.86714 0.47790 0.55889 1.00000
  O4 O 0.47790 0.86714 0.05889 1.00000
  O5 O 0.46284 0.57646 0.88563 1.00000
  O6 O 0.57646 0.46284 0.38563 1.00000
  O7 O 0.96839 0.87282 0.49253 1.00000
  O8 O 0.87282 0.96839 0.99253 1.00000
  O9 O 0.29733 0.03622 0.75352 1.00000
  O10 O 0.03622 0.29733 0.25352 1.00000
  O11 O 0.22852 0.40777 0.58165 1.00000
  O12 O 0.40777 0.22852 0.08165 1.00000
  O13 O 0.89887 0.51750 0.91655 1.00000
  O14 O 0.51750 0.89887 0.41655 1.00000
Get direct link