FeH7(CO2)4
Alexandria ALEXAlex-ID: agm005236991 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7D8_2_spg2
FeCO3 H2O C CO2
2024-10-18 15:30:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236991).
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 agm005236991
data_agm005236991
_cell_length_a 7.74441
_cell_length_b 7.75722
_cell_length_c 8.21358
_cell_angle_alpha 108.56078
_cell_angle_beta 93.39832
_cell_angle_gamma 115.40137
_cell_volume 411.34968
_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
Fe1 Fe 0.69222 0.70129 0.60779 1.00000
Fe2 Fe 0.30778 0.29871 0.39221 1.00000
H1 H 0.57992 0.34906 0.64095 1.00000
H2 H 0.42008 0.65094 0.35905 1.00000
H3 H 0.77600 0.05647 0.56139 1.00000
H4 H 0.22400 0.94353 0.43861 1.00000
H5 H 0.87218 0.11516 0.76785 1.00000
H6 H 0.12782 0.88484 0.23215 1.00000
H7 H 0.96506 0.74109 0.86007 1.00000
H8 H 0.03494 0.25891 0.13993 1.00000
H9 H 0.07518 0.80394 0.70356 1.00000
H10 H 0.92482 0.19606 0.29644 1.00000
H11 H 0.38026 0.01088 0.70315 1.00000
H12 H 0.61974 0.98912 0.29685 1.00000
H13 H 0.32357 0.77981 0.57662 1.00000
H14 H 0.67643 0.22019 0.42338 1.00000
C1 C 0.74576 0.56564 0.23727 1.00000
C2 C 0.25424 0.43436 0.76273 1.00000
C3 C 0.56567 0.37602 0.13399 1.00000
C4 C 0.43433 0.62398 0.86601 1.00000
C5 C 0.63592 0.37607 0.97072 1.00000
C6 C 0.36408 0.62393 0.02928 1.00000
C7 C 0.81733 0.57106 0.07670 1.00000
C8 C 0.18267 0.42894 0.92330 1.00000
O1 O 0.81634 0.69020 0.39698 1.00000
O2 O 0.18366 0.30980 0.60302 1.00000
O3 O 0.40526 0.26211 0.16335 1.00000
O4 O 0.59474 0.73789 0.83665 1.00000
O5 O 0.56489 0.26440 0.81012 1.00000
O6 O 0.43511 0.73560 0.18988 1.00000
O7 O 0.96708 0.69896 0.04759 1.00000
O8 O 0.03292 0.30104 0.95241 1.00000
O9 O 0.57676 0.38940 0.53722 1.00000
O10 O 0.42324 0.61060 0.46278 1.00000
O11 O 0.77254 0.00286 0.65740 1.00000
O12 O 0.22746 0.99714 0.34260 1.00000
O13 O 0.95175 0.76819 0.74983 1.00000
O14 O 0.04825 0.23181 0.25017 1.00000
O15 O 0.26966 0.87756 0.61883 1.00000
O16 O 0.73034 0.12244 0.38117 1.00000
