Ba2FeH10ClO8
Alexandria ALEXAlex-ID: agm006324072 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8E10_27_spg9
BaH8O5 Ba3Fe2(HO)12 BaH5ClO3 FeHO2
2025-01-26 00:32:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006324072).
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 agm006324072
data_agm006324072
_cell_length_a 6.27309
_cell_length_b 6.27309
_cell_length_c 16.94400
_cell_angle_alpha 91.66100
_cell_angle_beta 88.33900
_cell_angle_gamma 119.45849
_cell_volume 580.24238
_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 0.80274 0.48976 0.45024 1.00000
Ba2 Ba 0.51024 0.19726 0.95024 1.00000
Ba3 Ba 0.46452 0.82944 0.54937 1.00000
Ba4 Ba 0.17056 0.53548 0.04937 1.00000
Fe1 Fe 0.13142 0.15751 0.50282 1.00000
Fe2 Fe 0.84249 0.86858 0.00282 1.00000
H1 H 0.26731 0.43877 0.38250 1.00000
H2 H 0.82007 0.00458 0.38598 1.00000
H3 H 0.31429 0.04994 0.38068 1.00000
H4 H 0.56123 0.73269 0.88250 1.00000
H5 H 0.95006 0.68571 0.88068 1.00000
H6 H 0.99542 0.17993 0.88598 1.00000
H7 H 0.96907 0.83488 0.61724 1.00000
H8 H 0.45091 0.35902 0.62118 1.00000
H9 H 0.98318 0.33870 0.61618 1.00000
H10 H 0.16512 0.03093 0.11724 1.00000
H11 H 0.66130 0.01682 0.11618 1.00000
H12 H 0.64098 0.54909 0.12118 1.00000
H13 H 0.95752 0.26671 0.27089 1.00000
H14 H 0.70016 0.25753 0.26269 1.00000
H15 H 0.74247 0.29984 0.76269 1.00000
H16 H 0.73329 0.04248 0.77089 1.00000
H17 H 0.10766 0.67286 0.72569 1.00000
H18 H 0.33191 0.62293 0.73422 1.00000
H19 H 0.32714 0.89234 0.22569 1.00000
H20 H 0.37707 0.66809 0.23422 1.00000
Cl1 Cl 0.30846 0.25389 0.24822 1.00000
Cl2 Cl 0.74611 0.69154 0.74822 1.00000
O1 O 0.22632 0.46169 0.43695 1.00000
O2 O 0.83010 0.93572 0.43565 1.00000
O3 O 0.35462 0.06638 0.43648 1.00000
O4 O 0.53831 0.77368 0.93695 1.00000
O5 O 0.93362 0.64538 0.93648 1.00000
O6 O 0.06428 0.16990 0.93565 1.00000
O7 O 0.04203 0.85059 0.56452 1.00000
O8 O 0.44074 0.38338 0.56529 1.00000
O9 O 0.90611 0.24541 0.56817 1.00000
O10 O 0.14941 0.95797 0.06452 1.00000
O11 O 0.75459 0.09389 0.06817 1.00000
O12 O 0.61662 0.55926 0.06529 1.00000
O13 O 0.83608 0.30028 0.29834 1.00000
O14 O 0.69972 0.16392 0.79834 1.00000
O15 O 0.21303 0.62001 0.69721 1.00000
O16 O 0.37999 0.78697 0.19721 1.00000
