AcSO4
Alexandria ALEXAlex-ID: agm005772547 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3333_spg14
Ac(SO3)3 S8O Ac2SO6
2023-07-31 01:20:31.425588
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772547).
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 agm005772547
data_agm005772547
_cell_length_a 7.01572
_cell_length_b 7.09607
_cell_length_c 7.99883
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 96.59386
_cell_volume 395.57973
_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
Ac1 Ac 0.27487 0.18787 0.91952 1.00000
Ac2 Ac 0.22513 0.31213 0.41952 1.00000
Ac3 Ac 0.77487 0.68787 0.58048 1.00000
Ac4 Ac 0.72513 0.81213 0.08048 1.00000
S1 S 0.79920 0.19995 0.72439 1.00000
S2 S 0.70080 0.30005 0.22439 1.00000
S3 S 0.29920 0.69995 0.77561 1.00000
S4 S 0.20080 0.80005 0.27561 1.00000
O1 O 0.22916 0.96474 0.39078 1.00000
O2 O 0.90564 0.14264 0.87685 1.00000
O3 O 0.58149 0.13946 0.13736 1.00000
O4 O 0.61471 0.26563 0.77207 1.00000
O5 O 0.88529 0.23437 0.27207 1.00000
O6 O 0.91851 0.36054 0.63736 1.00000
O7 O 0.59436 0.35736 0.37685 1.00000
O8 O 0.72916 0.46474 0.10922 1.00000
O9 O 0.27084 0.53526 0.89078 1.00000
O10 O 0.40564 0.64264 0.62315 1.00000
O11 O 0.08149 0.63946 0.36264 1.00000
O12 O 0.11471 0.76563 0.72793 1.00000
O13 O 0.38529 0.73437 0.22793 1.00000
O14 O 0.41851 0.86054 0.86264 1.00000
O15 O 0.09436 0.85736 0.12315 1.00000
O16 O 0.77084 0.03526 0.60922 1.00000
