Ta(FeH2)2
Alexandria ALEXAlex-ID: agm096603922 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1720_spg8
FeH TaFeH3
2025-04-10 19:42:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096603922).
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 agm096603922
data_agm096603922
_cell_length_a 2.90837
_cell_length_b 4.13829
_cell_length_c 4.52151
_cell_angle_alpha 89.64112
_cell_angle_beta 90.00194
_cell_angle_gamma 89.99796
_cell_volume 54.41854
_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 0.21424 0.96764 0.54269 1.00000
Fe1 Fe 0.71449 0.97496 0.04371 1.00000
Fe2 Fe 0.21455 0.44997 0.93605 1.00000
H1 H 0.71458 0.22936 0.31756 1.00000
H2 H 0.71437 0.70808 0.78172 1.00000
H3 H 0.21416 0.45978 0.56436 1.00000
H4 H 0.71361 0.71020 0.31390 1.00000
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