Ti8TcH4
Alexandria ALEXAlex-ID: agm097928046 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1792_spg6
Ti3Tc Ti TiH2
2025-06-16 00:39:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097928046).
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 agm097928046
data_agm097928046
_cell_length_a 2.89889
_cell_length_b 7.78087
_cell_length_c 7.78423
_cell_angle_alpha 64.32606
_cell_angle_beta 90.69007
_cell_angle_gamma 88.26251
_cell_volume 158.11126
_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 0.75875 0.32766 0.03731 1.00000
Ti2 Ti 0.81349 0.70708 0.33593 1.00000
Ti3 Ti 0.61479 0.67446 0.68864 1.00000
Ti4 Ti 0.80804 0.00750 0.72998 1.00000
Ti5 Ti 0.21585 0.01845 0.35150 1.00000
Ti6 Ti 0.62300 0.36650 0.36042 1.00000
Ti7 Ti 0.17959 0.36149 0.67930 1.00000
Ti8 Ti 0.23469 0.68901 0.03078 1.00000
Tc1 Tc 0.48736 0.00250 0.04490 1.00000
H1 H 0.70399 0.20762 0.83706 1.00000
H2 H 0.17555 0.49958 0.84815 1.00000
H3 H 0.15726 0.20655 0.52759 1.00000
H4 H 0.72764 0.93159 0.52845 1.00000
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