VFe3H4
Alexandria ALEXAlex-ID: agm006016580 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_8_spg65
VFe7 FeH VH2
2023-07-10 09:44:23.103087
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006016580).
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 agm006016580
data_agm006016580
_cell_length_a 2.64254
_cell_length_b 4.56144
_cell_length_c 4.56143
_cell_angle_alpha 70.27549
_cell_angle_beta 90.00005
_cell_angle_gamma 90.00008
_cell_volume 51.75643
_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
V1 V 0.49996 0.50010 0.99998 1.00000
Fe1 Fe 0.49995 0.00012 0.49996 1.00000
Fe2 Fe 0.99996 0.00012 0.99996 1.00000
Fe3 Fe 0.99995 0.50012 0.49997 1.00000
H1 H 0.99996 0.76519 0.73491 1.00000
H2 H 0.50020 0.75877 0.25861 1.00000
H3 H 0.99996 0.23505 0.26503 1.00000
H4 H 0.49971 0.24146 0.74134 1.00000
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