Ca(SO5)2
Alexandria ALEXAlex-ID: agm006226499 · Space group: P6_4 (#172)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C10_50_spg171
CaSO4 SO12 CaS3O10
2024-10-30 22:54:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006226499).
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 agm006226499
data_agm006226499
_cell_length_a 6.85034
_cell_length_b 6.85034
_cell_length_c 16.19806
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 658.29153
_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
Ca1 Ca 0.00000 0.00000 0.34398 1.00000
Ca2 Ca 0.00000 0.00000 0.01065 1.00000
Ca3 Ca 0.00000 0.00000 0.67732 1.00000
S1 S 0.40629 0.31036 0.17501 1.00000
S2 S 0.90407 0.59371 0.84168 1.00000
S3 S 0.68964 0.09593 0.50834 1.00000
S4 S 0.59371 0.68964 0.17501 1.00000
S5 S 0.09593 0.40629 0.84168 1.00000
S6 S 0.31036 0.90407 0.50834 1.00000
O1 O 0.29240 0.24238 0.25629 1.00000
O2 O 0.94997 0.70760 0.92295 1.00000
O3 O 0.75762 0.05003 0.58962 1.00000
O4 O 0.70760 0.75762 0.25629 1.00000
O5 O 0.05003 0.29240 0.92295 1.00000
O6 O 0.24238 0.94997 0.58962 1.00000
O7 O 0.23837 0.25118 0.10796 1.00000
O8 O 0.01281 0.76163 0.77463 1.00000
O9 O 0.74882 0.98719 0.44129 1.00000
O10 O 0.76163 0.74882 0.10796 1.00000
O11 O 0.98719 0.23837 0.77463 1.00000
O12 O 0.25118 0.01281 0.44129 1.00000
O13 O 0.57506 0.24699 0.15979 1.00000
O14 O 0.67193 0.42494 0.82646 1.00000
O15 O 0.75301 0.32807 0.49313 1.00000
O16 O 0.42494 0.75301 0.15979 1.00000
O17 O 0.32807 0.57506 0.82646 1.00000
O18 O 0.24699 0.67193 0.49313 1.00000
O19 O 0.09562 0.70444 0.30520 1.00000
O20 O 0.60882 0.90438 0.97187 1.00000
O21 O 0.29556 0.39118 0.63854 1.00000
O22 O 0.90438 0.29556 0.30520 1.00000
O23 O 0.39118 0.09562 0.97187 1.00000
O24 O 0.70444 0.60882 0.63854 1.00000
O25 O 0.79148 0.38866 0.30962 1.00000
O26 O 0.59718 0.20852 0.97628 1.00000
O27 O 0.61134 0.40282 0.64295 1.00000
O28 O 0.20852 0.61134 0.30962 1.00000
O29 O 0.40282 0.79148 0.97628 1.00000
O30 O 0.38866 0.59718 0.64295 1.00000
