Ti5FeH4
Alexandria ALEXAlex-ID: agm006509244 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_9_spg12
TiFe Ti TiH2
2024-06-24 12:02:32.383702
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006509244).
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 agm006509244
data_agm006509244
_cell_length_a 5.66631
_cell_length_b 5.66631
_cell_length_c 6.51080
_cell_angle_alpha 73.95238
_cell_angle_beta 73.95238
_cell_angle_gamma 31.42058
_cell_volume 104.38741
_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
Ti1 Ti 0.82586 0.82586 0.82218 1.00000
Ti2 Ti 0.85084 0.85084 0.35312 1.00000
Ti3 Ti 0.14916 0.14916 0.64688 1.00000
Ti4 Ti 0.50000 0.50000 0.00000 1.00000
Ti5 Ti 0.17414 0.17414 0.17782 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.33450 0.33450 0.59257 1.00000
H2 H 0.98979 0.98979 0.84492 1.00000
H3 H 0.66550 0.66550 0.40743 1.00000
H4 H 0.01021 0.01021 0.15508 1.00000
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