ZnFe3H
Alexandria ALEXAlex-ID: agm003072467 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1550_spg1
ZnFe3H
2016-03-09 23:19:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003072467).
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 agm003072467
data_agm003072467
_cell_length_a 4.43212
_cell_length_b 4.97089
_cell_length_c 5.22344
_cell_angle_alpha 105.03643
_cell_angle_beta 89.88950
_cell_angle_gamma 116.46835
_cell_volume 98.62658
_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
H1 H 0.00365 0.14483 0.07761 1.00000
H2 H 0.23156 0.64564 0.17516 1.00000
Zn1 Zn 0.56008 0.91789 0.52337 1.00000
Zn2 Zn 0.44126 0.40264 0.63307 1.00000
Fe1 Fe 0.54806 0.90759 0.01974 1.00000
Fe2 Fe 0.94756 0.41181 0.38724 1.00000
Fe3 Fe 0.46435 0.40902 0.13413 1.00000
Fe4 Fe 0.05051 0.90217 0.76655 1.00000
Fe5 Fe 0.94848 0.41644 0.88205 1.00000
Fe6 Fe 0.03670 0.89662 0.25850 1.00000
Get direct link