Cs2FeH8Cl5O4
Alexandria ALEXAlex-ID: agm006302803 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D5E8_0_spg15
Cs2FeH2Cl5O H2O
2024-12-10 02:39:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006302803).
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 agm006302803
data_agm006302803
_cell_length_a 10.30598
_cell_length_b 10.30598
_cell_length_c 14.19428
_cell_angle_alpha 62.33335
_cell_angle_beta 117.66665
_cell_angle_gamma 144.57977
_cell_volume 762.94339
_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
Cs1 Cs 0.28913 0.69281 0.67052 1.00000
Cs2 Cs 0.71087 0.30719 0.32948 1.00000
Cs3 Cs 0.69281 0.28913 0.82948 1.00000
Cs4 Cs 0.30719 0.71087 0.17052 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.62562 0.83843 0.50571 1.00000
H2 H 0.37438 0.16157 0.49429 1.00000
H3 H 0.83843 0.62562 0.99429 1.00000
H4 H 0.16157 0.37438 0.00571 1.00000
H5 H 0.42813 0.24798 0.00713 1.00000
H6 H 0.57187 0.75202 0.99287 1.00000
H7 H 0.24798 0.42813 0.49287 1.00000
H8 H 0.75202 0.57187 0.50713 1.00000
H9 H 0.34379 0.30871 0.88742 1.00000
H10 H 0.65621 0.69129 0.11258 1.00000
H11 H 0.30871 0.34379 0.61258 1.00000
H12 H 0.69129 0.65621 0.38742 1.00000
H13 H 0.71609 0.78743 0.62525 1.00000
H14 H 0.28391 0.21257 0.37475 1.00000
H15 H 0.78743 0.71609 0.87475 1.00000
H16 H 0.21257 0.28391 0.12525 1.00000
Cl1 Cl 0.10218 0.88580 0.67218 1.00000
Cl2 Cl 0.89782 0.11420 0.32782 1.00000
Cl3 Cl 0.88580 0.10218 0.82782 1.00000
Cl4 Cl 0.11420 0.89782 0.17218 1.00000
Cl5 Cl 0.30032 0.68603 0.92722 1.00000
Cl6 Cl 0.69968 0.31397 0.07278 1.00000
Cl7 Cl 0.68603 0.30032 0.57278 1.00000
Cl8 Cl 0.31397 0.69968 0.42722 1.00000
Cl9 Cl 0.51029 0.51029 0.75000 1.00000
Cl10 Cl 0.48971 0.48971 0.25000 1.00000
O1 O 0.31606 0.24421 0.96294 1.00000
O2 O 0.68394 0.75579 0.03706 1.00000
O3 O 0.24421 0.31606 0.53706 1.00000
O4 O 0.75579 0.68394 0.46294 1.00000
O5 O 0.76700 0.89608 0.55638 1.00000
O6 O 0.23300 0.10392 0.44362 1.00000
O7 O 0.89608 0.76700 0.94362 1.00000
O8 O 0.10392 0.23300 0.05638 1.00000
