ErCr(FeH3)2
Alexandria ALEXAlex-ID: agm007671145 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_29_spg148
CrFeH2 CrFe11 CrH ErFeH5
2024-11-05 10:57:50.570629
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007671145).
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 agm007671145
data_agm007671145
_cell_length_a 4.32240
_cell_length_b 4.32271
_cell_length_c 5.50157
_cell_angle_alpha 89.98119
_cell_angle_beta 113.16397
_cell_angle_gamma 119.99669
_cell_volume 79.32104
_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
Er1 Er 0.56751 0.89976 0.22948 1.00000
Cr1 Cr 0.50795 0.36990 0.63997 1.00000
Fe1 Fe 0.16026 0.69593 0.61823 1.00000
Fe2 Fe 0.93366 0.08277 0.77847 1.00000
H1 H 0.67168 0.45483 0.38702 1.00000
H2 H 0.16998 0.44890 0.38684 1.00000
H3 H 0.36457 0.11654 0.86889 1.00000
H4 H 0.62759 0.74219 0.86929 1.00000
H5 H 0.98979 0.47928 0.86951 1.00000
H6 H 0.17597 0.95314 0.38705 1.00000
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