ZrMn2FeH6
Alexandria ALEXAlex-ID: agm007664991 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_17_spg2
ZrFeH6 Mn4H3 ZrH2 Fe
2025-05-27 19:12:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664991).
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 agm007664991
data_agm007664991
_cell_length_a 4.48316
_cell_length_b 4.48076
_cell_length_c 5.02724
_cell_angle_alpha 90.08556
_cell_angle_beta 116.40674
_cell_angle_gamma 119.91241
_cell_volume 75.08865
_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 0.91221 0.45638 0.36879 1.00000
Mn1 Mn 0.33444 0.66703 0.00010 1.00000
Mn2 Mn 0.48615 0.24266 0.72924 1.00000
Fe1 Fe 0.06844 0.03443 0.10331 1.00000
H1 H 0.85213 0.91833 0.31627 1.00000
H2 H 0.38186 0.46346 0.31618 1.00000
H3 H 0.39812 0.93529 0.31630 1.00000
H4 H 0.10833 0.24842 0.78302 1.00000
H5 H 0.92335 0.67417 0.78416 1.00000
H6 H 0.53499 0.85984 0.78264 1.00000
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