Fe2H7C
Alexandria ALEXAlex-ID: agm006201526 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1049_spg1
H4C FeH H2
2024-02-01 09:59:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201526).
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 agm006201526
data_agm006201526
_cell_length_a 8.86038
_cell_length_b 8.92382
_cell_length_c 8.89142
_cell_angle_alpha 157.86535
_cell_angle_beta 31.35364
_cell_angle_gamma 157.96438
_cell_volume 99.32844
_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
H1 H 0.25155 0.91281 0.35184 1.00000
H2 H 0.88172 0.17495 0.98343 1.00000
H3 H 0.17607 0.53708 0.90450 1.00000
H4 H 0.11402 0.12849 0.05258 1.00000
H5 H 0.46924 0.68329 0.46970 1.00000
H6 H 0.80130 0.53369 0.27438 1.00000
H7 H 0.65099 0.20595 0.59175 1.00000
C1 C 0.02780 0.53970 0.12855 1.00000
Fe1 Fe 0.17625 0.67030 0.59299 1.00000
Fe2 Fe 0.68345 0.67113 0.11843 1.00000
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