BaSO4
Alexandria ALEXAlex-ID: agm005754400 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2307_spg14
BaSO4
2023-07-30 23:53:43.437423
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754400).
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 agm005754400
data_agm005754400
_cell_length_a 7.01077
_cell_length_b 7.32815
_cell_length_c 7.59943
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.29031
_cell_volume 381.48026
_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
Ba1 Ba 0.40461 0.21768 0.83514 1.00000
Ba2 Ba 0.09539 0.28232 0.33514 1.00000
Ba3 Ba 0.90461 0.71768 0.66486 1.00000
Ba4 Ba 0.59539 0.78232 0.16486 1.00000
S1 S 0.89660 0.19066 0.83036 1.00000
S2 S 0.60340 0.30934 0.33036 1.00000
S3 S 0.39660 0.69066 0.66964 1.00000
S4 S 0.10340 0.80934 0.16964 1.00000
O1 O 0.73287 0.03455 0.88314 1.00000
O2 O 0.00547 0.12500 0.68003 1.00000
O3 O 0.68941 0.14946 0.27523 1.00000
O4 O 0.46167 0.25263 0.47622 1.00000
O5 O 0.81059 0.35054 0.77523 1.00000
O6 O 0.03833 0.24737 0.97622 1.00000
O7 O 0.49453 0.37500 0.18003 1.00000
O8 O 0.76713 0.46545 0.38314 1.00000
O9 O 0.23287 0.53455 0.61686 1.00000
O10 O 0.50547 0.62500 0.81997 1.00000
O11 O 0.96167 0.75263 0.02378 1.00000
O12 O 0.18941 0.64946 0.22477 1.00000
O13 O 0.53833 0.74737 0.52378 1.00000
O14 O 0.31059 0.85054 0.72477 1.00000
O15 O 0.99453 0.87500 0.31997 1.00000
O16 O 0.26713 0.96545 0.11686 1.00000
