Cu4H6SO10
Alexandria ALEXAlex-ID: agm005264798 · Space group: P2_1/c (#14)
Basic Information
Formula
Cu4H6SO10
Alex-ID
agm005264798
Elements
4
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
788.31
ų
Cell a
6.0949
Å
Cell b
9.9237
Å
Cell c
13.3589
Å
α angle
90.00
°
β angle
102.67
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cu4H6SO10
Cu
16.00 · 19.0%
H
24.00 · 28.6%
S
4.00 · 4.8%
O
40.00 · 47.6%
Energy & Stability
Energy above hull
0.0466
eV/atom
Formation energy
-1.2750
eV/atom
Corrected total energy
-466.2531
eV
Raw total energy
-435.5076
eV
Electronic Structure
Indirect band gap
0.0363
eV
Direct band gap
0.0646
eV
DOS at Fermi level
17.5703
Total magnetisation
14.3080
μB
Additional Information
Prototype ID
AB4C6D10_12_spg14
Decomposition
H10SO8 CuH2SO5 CuO
Computed at
2024-10-05 16:45:35
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: agm005264798).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005264798
data_agm005264798
_cell_length_a 6.09493
_cell_length_b 9.92367
_cell_length_c 13.35891
_cell_angle_alpha 90.00000
_cell_angle_beta 102.67416
_cell_angle_gamma 90.00000
_cell_volume 788.31298
_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 0.72634 0.99886 0.20584 1.00000
Cu2 Cu 0.77366 0.49886 0.29416 1.00000
Cu3 Cu 0.27366 0.00114 0.79416 1.00000
Cu4 Cu 0.22634 0.50114 0.70584 1.00000
Cu5 Cu 0.22325 0.00111 0.19992 1.00000
Cu6 Cu 0.27675 0.50111 0.30008 1.00000
Cu7 Cu 0.77675 0.99889 0.80008 1.00000
Cu8 Cu 0.72325 0.49889 0.69992 1.00000
Cu9 Cu 0.55965 0.22576 0.37936 1.00000
Cu10 Cu 0.94035 0.72576 0.12064 1.00000
Cu11 Cu 0.44035 0.77424 0.62064 1.00000
Cu12 Cu 0.05965 0.27424 0.87936 1.00000
Cu13 Cu 0.06172 0.22909 0.38017 1.00000
Cu14 Cu 0.43828 0.72909 0.11983 1.00000
Cu15 Cu 0.93828 0.77091 0.61983 1.00000
Cu16 Cu 0.56172 0.27091 0.88017 1.00000
H1 H 0.85301 0.38245 0.47601 1.00000
H2 H 0.64699 0.88245 0.02399 1.00000
H3 H 0.14699 0.61755 0.52399 1.00000
H4 H 0.35301 0.11755 0.97601 1.00000
H5 H 0.36876 0.38177 0.48784 1.00000
H6 H 0.13124 0.88177 0.01216 1.00000
H7 H 0.63124 0.61823 0.51216 1.00000
H8 H 0.86876 0.11823 0.98784 1.00000
H9 H 0.82924 0.02782 0.38872 1.00000
H10 H 0.67076 0.52782 0.11128 1.00000
H11 H 0.17076 0.97218 0.61128 1.00000
H12 H 0.32924 0.47218 0.88872 1.00000
H13 H 0.30014 0.02710 0.38806 1.00000
H14 H 0.19986 0.52710 0.11194 1.00000
H15 H 0.69986 0.97290 0.61194 1.00000
H16 H 0.80014 0.47290 0.88806 1.00000
H17 H 0.52083 0.89878 0.33000 1.00000
H18 H 0.97917 0.39878 0.17000 1.00000
H19 H 0.47917 0.10122 0.67000 1.00000
H20 H 0.02083 0.60122 0.83000 1.00000
H21 H 0.95028 0.18402 0.16080 1.00000
H22 H 0.54972 0.68402 0.33920 1.00000
H23 H 0.04972 0.81598 0.83920 1.00000
H24 H 0.45028 0.31598 0.66080 1.00000
S1 S 0.42507 0.30061 0.11033 1.00000
S2 S 0.07493 0.80061 0.38967 1.00000
S3 S 0.57493 0.69939 0.88967 1.00000
S4 S 0.92507 0.19939 0.61033 1.00000
O1 O 0.82063 0.35591 0.40205 1.00000
O2 O 0.67937 0.85591 0.09795 1.00000
O3 O 0.17937 0.64409 0.59795 1.00000
O4 O 0.32063 0.14409 0.90205 1.00000
O5 O 0.33032 0.35401 0.41466 1.00000
O6 O 0.16968 0.85401 0.08534 1.00000
O7 O 0.66968 0.64599 0.58534 1.00000
O8 O 0.83032 0.14599 0.91466 1.00000
O9 O 0.79502 0.10359 0.33884 1.00000
O10 O 0.70498 0.60359 0.16116 1.00000
O11 O 0.20498 0.89641 0.66116 1.00000
O12 O 0.29502 0.39641 0.83884 1.00000
O13 O 0.28687 0.10576 0.34060 1.00000
O14 O 0.21313 0.60576 0.15940 1.00000
O15 O 0.71313 0.89424 0.65940 1.00000
O16 O 0.78687 0.39424 0.84060 1.00000
O17 O 0.49576 0.89981 0.25495 1.00000
O18 O 0.00424 0.39981 0.24505 1.00000
O19 O 0.50424 0.10019 0.74505 1.00000
O20 O 0.99576 0.60019 0.75495 1.00000
O21 O 0.94080 0.08939 0.13959 1.00000
O22 O 0.55920 0.58939 0.36041 1.00000
O23 O 0.05920 0.91061 0.86041 1.00000
O24 O 0.44080 0.41061 0.63959 1.00000
O25 O 0.48120 0.33937 0.22059 1.00000
O26 O 0.01880 0.83937 0.27941 1.00000
O27 O 0.51880 0.66063 0.77941 1.00000
O28 O 0.98120 0.16063 0.72059 1.00000
O29 O 0.41662 0.14930 0.10321 1.00000
O30 O 0.08338 0.64930 0.39679 1.00000
O31 O 0.58338 0.85070 0.89679 1.00000
O32 O 0.91662 0.35070 0.60321 1.00000
O33 O 0.20011 0.35834 0.06046 1.00000
O34 O 0.29989 0.85834 0.43954 1.00000
O35 O 0.79989 0.64166 0.93954 1.00000
O36 O 0.70011 0.14166 0.56046 1.00000
O37 O 0.60162 0.35328 0.05864 1.00000
O38 O 0.89838 0.85328 0.44136 1.00000
O39 O 0.39838 0.64672 0.94136 1.00000
O40 O 0.10162 0.14672 0.55864 1.00000
