Ta3FeH8
Alexandria ALEXAlex-ID: agm078908402 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_1242_spg6
TaH5 TaH2 TaFeH3
2025-05-28 04:53:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078908402).
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 agm078908402
data_agm078908402
_cell_length_a 2.94889
_cell_length_b 3.53945
_cell_length_c 8.64198
_cell_angle_alpha 100.76814
_cell_angle_beta 90.00654
_cell_angle_gamma 90.00533
_cell_volume 88.61186
_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
Ta1 Ta 0.79153 0.10021 0.33996 1.00000
Ta2 Ta 0.29191 0.73877 0.60053 1.00000
Ta3 Ta 0.79191 0.91848 0.95198 1.00000
Fe1 Fe 0.29091 0.52416 0.12117 1.00000
H1 H 0.29134 0.01358 0.15511 1.00000
H2 H 0.29188 0.69913 0.82146 1.00000
H3 H 0.29162 0.47375 0.38330 1.00000
H4 H 0.79199 0.00447 0.72901 1.00000
H5 H 0.79112 0.55975 0.22869 1.00000
H6 H 0.29196 0.27212 0.67476 1.00000
H7 H 0.29193 0.30711 0.93971 1.00000
H8 H 0.79190 0.38845 0.55432 1.00000
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