ScTa(NiH3)2
Alexandria ALEXAlex-ID: agm007677260 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_29_spg148
ScNiH4 Sc(TaH4)2 NiH4 TaNi3
2024-10-14 13:06:45.339330
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007677260).
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 agm007677260
data_agm007677260
_cell_length_a 5.56915
_cell_length_b 5.56915
_cell_length_c 5.56915
_cell_angle_alpha 45.66412
_cell_angle_beta 45.66412
_cell_angle_gamma 45.66412
_cell_volume 80.54357
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.79052 0.79052 0.79052 1.00000
Ni2 Ni 0.20948 0.20948 0.20948 1.00000
H1 H 0.55062 0.55062 0.08355 1.00000
H2 H 0.55062 0.08355 0.55062 1.00000
H3 H 0.91645 0.44938 0.44938 1.00000
H4 H 0.44938 0.44938 0.91645 1.00000
H5 H 0.44938 0.91645 0.44938 1.00000
H6 H 0.08355 0.55062 0.55062 1.00000
Get direct link