Fe4H6Se
Alexandria ALEXAlex-ID: agm007337123 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_818_spg2
FeH FeSe2 H2
2024-09-13 18:53:31.443951
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007337123).
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 agm007337123
data_agm007337123
_cell_length_a 4.25734
_cell_length_b 4.46143
_cell_length_c 4.79553
_cell_angle_alpha 71.41628
_cell_angle_beta 85.19867
_cell_angle_gamma 81.80303
_cell_volume 85.38294
_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
Fe1 Fe 0.75840 0.39602 0.63388 1.00000
Fe2 Fe 0.24160 0.60398 0.36612 1.00000
Fe3 Fe 0.96217 0.18277 0.19993 1.00000
Fe4 Fe 0.03783 0.81723 0.80007 1.00000
H1 H 0.80938 0.51559 0.92232 1.00000
H2 H 0.19062 0.48441 0.07768 1.00000
H3 H 0.60419 0.34316 0.34657 1.00000
H4 H 0.39581 0.65684 0.65343 1.00000
H5 H 0.89079 0.79248 0.47158 1.00000
H6 H 0.10921 0.20752 0.52842 1.00000
Se1 Se 0.50000 0.00000 0.00000 1.00000
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