Cr3(FeH2)2
Alexandria ALEXAlex-ID: agm005693413 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
CrFeH2 CrFe11 CrH
2023-06-27 03:53:31.913248
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693413).
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 agm005693413
data_agm005693413
_cell_length_a 2.61384
_cell_length_b 2.61384
_cell_length_c 10.66919
_cell_angle_alpha 90.10966
_cell_angle_beta 89.89033
_cell_angle_gamma 120.01818
_cell_volume 63.11590
_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
Cr1 Cr 0.66412 0.33588 0.40269 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
Cr3 Cr 0.33588 0.66412 0.59731 1.00000
Fe1 Fe 0.66760 0.33240 0.79828 1.00000
Fe2 Fe 0.33240 0.66760 0.20172 1.00000
H1 H 0.33387 0.66613 0.89416 1.00000
H2 H 0.99817 0.00182 0.30130 1.00000
H3 H 0.00183 0.99818 0.69870 1.00000
H4 H 0.66613 0.33387 0.10584 1.00000
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