Rb3FeH3
Alexandria ALEXAlex-ID: agm007309802 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_13_spg176
Fe RbH
2024-06-24 12:08:43.560297
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007309802).
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 agm007309802
data_agm007309802
_cell_length_a 8.64608
_cell_length_b 8.64608
_cell_length_c 5.87493
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 380.34002
_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
Rb1 Rb 0.18141 0.36281 0.75000 1.00000
Rb2 Rb 0.63719 0.81859 0.75000 1.00000
Rb3 Rb 0.18141 0.81859 0.75000 1.00000
Rb4 Rb 0.81859 0.63719 0.25000 1.00000
Rb5 Rb 0.36281 0.18141 0.25000 1.00000
Rb6 Rb 0.81859 0.18141 0.25000 1.00000
Fe1 Fe 0.33333 0.66667 0.25000 1.00000
Fe2 Fe 0.66667 0.33333 0.75000 1.00000
H1 H 0.22083 0.44167 0.25000 1.00000
H2 H 0.55833 0.77917 0.25000 1.00000
H3 H 0.22083 0.77917 0.25000 1.00000
H4 H 0.77917 0.55833 0.75000 1.00000
H5 H 0.44167 0.22083 0.75000 1.00000
H6 H 0.77917 0.22083 0.75000 1.00000
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