ZrFe4MoH6
Alexandria ALEXAlex-ID: agm007017891 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D6_5_spg191
Fe2Mo ZrFeH6 Fe
2025-05-27 18:28:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017891).
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 agm007017891
data_agm007017891
_cell_length_a 4.23015
_cell_length_b 4.23015
_cell_length_c 6.43157
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 99.66853
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Fe1 Fe 0.66667 0.33333 0.18204 1.00000
Fe2 Fe 0.33333 0.66667 0.18204 1.00000
Fe3 Fe 0.33333 0.66667 0.81796 1.00000
Fe4 Fe 0.66667 0.33333 0.81796 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.50000 0.36305 1.00000
H2 H 0.50000 0.50000 0.63695 1.00000
H3 H 0.50000 0.00000 0.36305 1.00000
H4 H 0.00000 0.50000 0.36305 1.00000
H5 H 0.50000 0.00000 0.63695 1.00000
H6 H 0.00000 0.50000 0.63695 1.00000
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