CaSO6
Alexandria ALEXAlex-ID: agm005267003 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_180_spg14
CaSO4 SO12 CaO10
2024-10-08 01:58:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267003).
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 agm005267003
data_agm005267003
_cell_length_a 19.09579
_cell_length_b 5.84816
_cell_length_c 6.78490
_cell_angle_alpha 55.73422
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 626.19386
_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 0.30153 0.75175 0.99545 1.00000
Ca2 Ca 0.69847 0.24825 0.00455 1.00000
Ca3 Ca 0.80153 0.24825 0.50455 1.00000
Ca4 Ca 0.19847 0.75175 0.49545 1.00000
S1 S 0.82111 0.74858 0.00468 1.00000
S2 S 0.17889 0.25142 0.99532 1.00000
S3 S 0.32111 0.25142 0.49532 1.00000
S4 S 0.67889 0.74858 0.50468 1.00000
O1 O 0.86242 0.66371 0.21948 1.00000
O2 O 0.13758 0.33629 0.78052 1.00000
O3 O 0.36242 0.33629 0.28052 1.00000
O4 O 0.63758 0.66371 0.71948 1.00000
O5 O 0.77548 0.50280 0.07428 1.00000
O6 O 0.22452 0.49720 0.92572 1.00000
O7 O 0.27548 0.49720 0.42572 1.00000
O8 O 0.72452 0.50280 0.57428 1.00000
O9 O 0.63673 0.83562 0.29101 1.00000
O10 O 0.36327 0.16438 0.70899 1.00000
O11 O 0.13673 0.16438 0.20899 1.00000
O12 O 0.86327 0.83562 0.79101 1.00000
O13 O 0.48030 0.93912 0.08678 1.00000
O14 O 0.51970 0.06088 0.91322 1.00000
O15 O 0.98030 0.06088 0.41322 1.00000
O16 O 0.01970 0.93912 0.58678 1.00000
O17 O 0.72562 0.99205 0.43381 1.00000
O18 O 0.27438 0.00795 0.56619 1.00000
O19 O 0.22562 0.00795 0.06619 1.00000
O20 O 0.77438 0.99205 0.93381 1.00000
O21 O 0.51903 0.43792 0.08848 1.00000
O22 O 0.48097 0.56208 0.91152 1.00000
O23 O 0.01903 0.56208 0.41152 1.00000
O24 O 0.98097 0.43792 0.58848 1.00000
