BaH4(SO4)3
Alexandria ALEXAlex-ID: agm006754876 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_55_spg2
BaH4(SO4)3
2024-12-28 00:44:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006754876).
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 agm006754876
data_agm006754876
_cell_length_a 6.15196
_cell_length_b 9.11047
_cell_length_c 10.64786
_cell_angle_alpha 79.62127
_cell_angle_beta 83.82780
_cell_angle_gamma 72.51770
_cell_volume 558.99685
_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 0.99974 0.76495 0.43467 1.00000
Ba2 Ba 0.00026 0.23505 0.56533 1.00000
H1 H 0.95379 0.54785 0.12636 1.00000
H2 H 0.22368 0.11930 0.13362 1.00000
H3 H 0.54885 0.29237 0.33740 1.00000
H4 H 0.49092 0.63889 0.09013 1.00000
H5 H 0.50908 0.36111 0.90987 1.00000
H6 H 0.45115 0.70763 0.66260 1.00000
H7 H 0.77632 0.88070 0.86638 1.00000
H8 H 0.04621 0.45215 0.87364 1.00000
S1 S 0.37546 0.06287 0.31882 1.00000
S2 S 0.12568 0.72350 0.05637 1.00000
S3 S 0.34667 0.49044 0.68138 1.00000
S4 S 0.65333 0.50956 0.31862 1.00000
S5 S 0.87432 0.27650 0.94363 1.00000
S6 S 0.62454 0.93713 0.68118 1.00000
O1 O 0.98818 0.20248 0.05981 1.00000
O2 O 0.11493 0.55128 0.09344 1.00000
O3 O 0.37391 0.06107 0.17268 1.00000
O4 O 0.05318 0.80222 0.16688 1.00000
O5 O 0.16674 0.47237 0.61033 1.00000
O6 O 0.34593 0.22473 0.34079 1.00000
O7 O 0.40340 0.04323 0.64653 1.00000
O8 O 0.30090 0.45150 0.82174 1.00000
O9 O 0.38250 0.69698 0.01924 1.00000
O10 O 0.17988 0.01263 0.38528 1.00000
O11 O 0.31169 0.67209 0.64903 1.00000
O12 O 0.42115 0.58995 0.35746 1.00000
O13 O 0.57885 0.41005 0.64254 1.00000
O14 O 0.68831 0.32791 0.35097 1.00000
O15 O 0.82012 0.98737 0.61472 1.00000
O16 O 0.61750 0.30302 0.98076 1.00000
O17 O 0.69910 0.54850 0.17826 1.00000
O18 O 0.59660 0.95677 0.35347 1.00000
O19 O 0.65407 0.77527 0.65921 1.00000
O20 O 0.83326 0.52763 0.38967 1.00000
O21 O 0.94682 0.19778 0.83312 1.00000
O22 O 0.62609 0.93893 0.82732 1.00000
O23 O 0.88507 0.44872 0.90656 1.00000
O24 O 0.01182 0.79752 0.94019 1.00000
