CaFeH6
Alexandria ALEXAlex-ID: agm076135884 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_425_spg2
FeH Ca2FeH6 H2
2025-06-25 17:59:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076135884).
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
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# CIF generated by HEAS from Alexandria entry agm076135884
data_agm076135884
_cell_length_a 3.30456
_cell_length_b 4.67184
_cell_length_c 4.68661
_cell_angle_alpha 115.41763
_cell_angle_beta 89.97150
_cell_angle_gamma 90.05121
_cell_volume 65.35002
_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
Ca1 Ca 0.34390 0.42593 0.62537 1.00000
Fe1 Fe 0.84369 0.05182 0.00454 1.00000
H1 H 0.84346 0.97495 0.29246 1.00000
H2 H 0.84384 0.24579 0.81007 1.00000
H3 H 0.34378 0.10859 0.01026 1.00000
H4 H 0.84334 0.76068 0.07742 1.00000
H5 H 0.84393 0.39490 0.26913 1.00000
H6 H 0.84404 0.78733 0.66076 1.00000
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