Cr4FeH
Alexandria ALEXAlex-ID: agm006582736 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_33_spg2
CrFe11 Cr CrH
2025-05-27 12:13:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006582736).
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 agm006582736
data_agm006582736
_cell_length_a 4.12522
_cell_length_b 5.02491
_cell_length_c 6.13174
_cell_angle_alpha 99.19172
_cell_angle_beta 105.95341
_cell_angle_gamma 93.68944
_cell_volume 119.85204
_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 0.20748 0.64924 0.39758 1.00000
Cr2 Cr 0.40187 0.05780 0.79789 1.00000
Cr3 Cr 0.04413 0.22897 0.00735 1.00000
Cr4 Cr 0.64488 0.42611 0.22040 1.00000
Cr5 Cr 0.79252 0.35076 0.60242 1.00000
Cr6 Cr 0.59813 0.94220 0.20211 1.00000
Cr7 Cr 0.95587 0.77103 0.99265 1.00000
Cr8 Cr 0.35512 0.57389 0.77960 1.00000
Fe1 Fe 0.80590 0.85558 0.59568 1.00000
Fe2 Fe 0.19410 0.14442 0.40432 1.00000
H1 H 0.30950 0.60799 0.10837 1.00000
H2 H 0.69050 0.39201 0.89163 1.00000
Get direct link