PaFeH6
Alexandria ALEXAlex-ID: agm005808876 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_388_spg71
PaFeH6
2023-07-10 01:11:26.634639
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808876).
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 agm005808876
data_agm005808876
_cell_length_a 4.29994
_cell_length_b 4.29941
_cell_length_c 4.29904
_cell_angle_alpha 60.03956
_cell_angle_beta 60.04385
_cell_angle_gamma 89.14082
_cell_volume 56.67533
_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
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.64920 0.64793 0.35153 1.00000
H2 H 0.83045 0.16834 0.71827 1.00000
H3 H 0.16892 0.83104 0.71767 1.00000
H4 H 0.16955 0.83166 0.28173 1.00000
H5 H 0.35080 0.35207 0.64847 1.00000
H6 H 0.83108 0.16896 0.28233 1.00000
Get direct link