Tc2NiH7
Alexandria ALEXAlex-ID: agm006200752 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
Tc4H3 NiH4 H2
2023-11-24 22:03:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200752).
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 agm006200752
data_agm006200752
_cell_length_a 4.61265
_cell_length_b 4.61238
_cell_length_c 4.94578
_cell_angle_alpha 117.72097
_cell_angle_beta 62.27547
_cell_angle_gamma 120.14792
_cell_volume 76.77107
_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
H1 H 0.07215 0.78164 0.22814 1.00000
H2 H 0.87661 0.93050 0.76506 1.00000
H3 H 0.39865 0.45239 0.76517 1.00000
H4 H 0.06945 0.25884 0.22838 1.00000
H5 H 0.47326 0.85564 0.49667 1.00000
H6 H 0.54741 0.25672 0.22821 1.00000
H7 H 0.87606 0.45301 0.76597 1.00000
Tc1 Tc 0.32362 0.00557 0.94308 1.00000
Tc2 Tc 0.62225 0.70697 0.05043 1.00000
Ni1 Ni 0.97293 0.35611 0.99706 1.00000
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