CrFe2H3
Alexandria ALEXAlex-ID: agm005757632 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
CrFeH2 FeH
2023-07-09 23:22:10.075830
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757632).
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 agm005757632
data_agm005757632
_cell_length_a 3.69669
_cell_length_b 5.23259
_cell_length_c 7.87827
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00012
_cell_volume 152.39161
_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 0.25004 0.88058 0.07903 1.00000
Cr2 Cr 0.25004 0.38058 0.42097 1.00000
Cr3 Cr 0.74996 0.61942 0.57903 1.00000
Cr4 Cr 0.74996 0.11942 0.92097 1.00000
Fe1 Fe 0.25004 0.87306 0.75468 1.00000
Fe2 Fe 0.25004 0.37306 0.74532 1.00000
Fe3 Fe 0.25002 0.87490 0.41460 1.00000
Fe4 Fe 0.25002 0.37490 0.08540 1.00000
Fe5 Fe 0.74998 0.62510 0.91460 1.00000
Fe6 Fe 0.74998 0.12510 0.58540 1.00000
Fe7 Fe 0.74996 0.62694 0.25468 1.00000
Fe8 Fe 0.74996 0.12694 0.24532 1.00000
H1 H 0.24997 0.63624 0.58292 1.00000
H2 H 0.24997 0.13624 0.91708 1.00000
H3 H 0.24996 0.61401 0.91623 1.00000
H4 H 0.24996 0.11401 0.58377 1.00000
H5 H 0.24990 0.62492 0.24815 1.00000
H6 H 0.24990 0.12492 0.25185 1.00000
H7 H 0.75010 0.87508 0.74815 1.00000
H8 H 0.75010 0.37508 0.75185 1.00000
H9 H 0.75004 0.88599 0.41623 1.00000
H10 H 0.75004 0.38599 0.08377 1.00000
H11 H 0.75003 0.86376 0.08292 1.00000
H12 H 0.75003 0.36376 0.41708 1.00000
