Th2Si3Ni14
Alexandria ALEXAlex-ID: agm007980427 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C14_0_spg194
ThSi2Ni9 ThSiNi4 ThNi5
2024-12-30 01:15:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007980427).
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 agm007980427
data_agm007980427
_cell_length_a 8.35515
_cell_length_b 8.35515
_cell_length_c 8.10187
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 489.80574
_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
Th1 Th 0.00000 0.00000 0.25000 1.00000
Th2 Th 0.00000 0.00000 0.75000 1.00000
Th3 Th 0.33333 0.66667 0.75000 1.00000
Th4 Th 0.66667 0.33333 0.25000 1.00000
Si1 Si 0.50000 0.50000 0.50000 1.00000
Si2 Si 0.50000 0.00000 0.50000 1.00000
Si3 Si 0.00000 0.50000 0.50000 1.00000
Si4 Si 0.50000 0.50000 0.00000 1.00000
Si5 Si 0.50000 0.00000 0.00000 1.00000
Si6 Si 0.00000 0.50000 0.00000 1.00000
Ni1 Ni 0.33333 0.66667 0.39788 1.00000
Ni2 Ni 0.66667 0.33333 0.60212 1.00000
Ni3 Ni 0.66667 0.33333 0.89788 1.00000
Ni4 Ni 0.33333 0.66667 0.10212 1.00000
Ni5 Ni 0.33188 0.37139 0.25000 1.00000
Ni6 Ni 0.62861 0.96049 0.25000 1.00000
Ni7 Ni 0.03951 0.66812 0.25000 1.00000
Ni8 Ni 0.62861 0.66812 0.25000 1.00000
Ni9 Ni 0.03951 0.37139 0.25000 1.00000
Ni10 Ni 0.33188 0.96049 0.25000 1.00000
Ni11 Ni 0.66812 0.62861 0.75000 1.00000
Ni12 Ni 0.37139 0.03951 0.75000 1.00000
Ni13 Ni 0.96049 0.33188 0.75000 1.00000
Ni14 Ni 0.37139 0.33188 0.75000 1.00000
Ni15 Ni 0.96049 0.62861 0.75000 1.00000
Ni16 Ni 0.66812 0.03951 0.75000 1.00000
Ni17 Ni 0.16977 0.83023 0.51984 1.00000
Ni18 Ni 0.16977 0.33954 0.51984 1.00000
Ni19 Ni 0.66046 0.83023 0.51984 1.00000
Ni20 Ni 0.83023 0.16977 0.48016 1.00000
Ni21 Ni 0.83023 0.66046 0.48016 1.00000
Ni22 Ni 0.33954 0.16977 0.48016 1.00000
Ni23 Ni 0.83023 0.16977 0.01984 1.00000
Ni24 Ni 0.83023 0.66046 0.01984 1.00000
Ni25 Ni 0.33954 0.16977 0.01984 1.00000
Ni26 Ni 0.16977 0.83023 0.98016 1.00000
Ni27 Ni 0.16977 0.33954 0.98016 1.00000
Ni28 Ni 0.66046 0.83023 0.98016 1.00000
