TcNiH
Alexandria ALEXAlex-ID: agm005678380 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_8468_spg166
Tc4H3 Tc3Ni NiH
2023-06-19 09:41:47.363792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678380).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005678380
data_agm005678380
_cell_length_a 2.72472
_cell_length_b 2.71810
_cell_length_c 8.87056
_cell_angle_alpha 81.11599
_cell_angle_beta 90.00769
_cell_angle_gamma 60.01091
_cell_volume 55.98805
_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
Tc1 Tc 0.14928 0.57253 0.59544 1.00000
Tc2 Tc 0.56311 0.74496 0.83789 1.00000
Ni1 Ni 0.72722 0.41761 0.33324 1.00000
Ni2 Ni 0.98568 0.89972 0.09998 1.00000
H1 H 0.42748 0.01799 0.42932 1.00000
H2 H 0.28504 0.29964 0.00383 1.00000
