V4FeH12
Alexandria ALEXAlex-ID: agm099697221 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_333_spg123
FeH VH2 H2
2025-04-15 15:03:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099697221).
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 agm099697221
data_agm099697221
_cell_length_a 2.88999
_cell_length_b 5.77895
_cell_length_c 5.91915
_cell_angle_alpha 89.36690
_cell_angle_beta 90.00011
_cell_angle_gamma 89.99853
_cell_volume 98.85041
_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 0.99998 0.96834 0.98637 1.00000
V2 V 0.99999 0.51712 0.96456 1.00000
V3 V 0.00002 0.00165 0.55690 1.00000
V4 V 0.99999 0.55026 0.50715 1.00000
Fe1 Fe 0.50001 0.25765 0.25509 1.00000
H1 H 0.49999 0.30371 0.98886 1.00000
H2 H 0.49996 0.73730 0.99245 1.00000
H3 H 0.50004 0.22592 0.52351 1.00000
H4 H 0.50009 0.78180 0.49680 1.00000
H5 H 0.49999 0.98750 0.18437 1.00000
H6 H 0.50000 0.52862 0.29148 1.00000
H7 H 0.49996 0.00674 0.76753 1.00000
H8 H 0.50001 0.50629 0.73666 1.00000
H9 H 0.00003 0.14302 0.26398 1.00000
H10 H 0.99996 0.73639 0.21604 1.00000
H11 H 0.99997 0.24529 0.76670 1.00000
H12 H 0.00002 0.75240 0.75156 1.00000
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