CdH2SO5
Alexandria ALEXAlex-ID: agm005267330 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_66_spg14
CdH2SO5
2024-10-04 21:29:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267330).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005267330
data_agm005267330
_cell_length_a 7.50937
_cell_length_b 7.91845
_cell_length_c 7.70330
_cell_angle_alpha 65.03574
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 415.26198
_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
Cd1 Cd 0.76059 0.53438 0.24293 1.00000
Cd2 Cd 0.26059 0.96562 0.25707 1.00000
Cd3 Cd 0.23941 0.46562 0.75707 1.00000
Cd4 Cd 0.73941 0.03438 0.74293 1.00000
H1 H 0.56772 0.20017 0.37447 1.00000
H2 H 0.06772 0.29983 0.12553 1.00000
H3 H 0.43228 0.79983 0.62553 1.00000
H4 H 0.93228 0.70017 0.87447 1.00000
H5 H 0.47789 0.30095 0.49206 1.00000
H6 H 0.97789 0.19905 0.00794 1.00000
H7 H 0.52211 0.69905 0.50794 1.00000
H8 H 0.02211 0.80095 0.99206 1.00000
S1 S 0.11708 0.25443 0.48758 1.00000
S2 S 0.61708 0.24557 0.01242 1.00000
S3 S 0.88292 0.74557 0.51242 1.00000
S4 S 0.38292 0.75443 0.98758 1.00000
O1 O 0.99478 0.20637 0.65321 1.00000
O2 O 0.49478 0.29363 0.84679 1.00000
O3 O 0.00522 0.79363 0.34679 1.00000
O4 O 0.50522 0.70637 0.15321 1.00000
O5 O 0.26165 0.37522 0.51100 1.00000
O6 O 0.76165 0.12478 0.98900 1.00000
O7 O 0.73835 0.62478 0.48900 1.00000
O8 O 0.23835 0.87522 0.01100 1.00000
O9 O 0.01755 0.36305 0.30375 1.00000
O10 O 0.51755 0.13695 0.19625 1.00000
O11 O 0.98245 0.63695 0.69625 1.00000
O12 O 0.48245 0.86305 0.80375 1.00000
O13 O 0.19841 0.08935 0.47776 1.00000
O14 O 0.69841 0.41065 0.02224 1.00000
O15 O 0.80159 0.91065 0.52224 1.00000
O16 O 0.30159 0.58935 0.97776 1.00000
O17 O 0.59611 0.26008 0.46315 1.00000
O18 O 0.09611 0.23992 0.03685 1.00000
O19 O 0.40389 0.73992 0.53685 1.00000
O20 O 0.90389 0.76008 0.96315 1.00000
