Th3Si4Ni7
Alexandria ALEXAlex-ID: agm005696356 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_8_spg12
Th3(SiNi)4 ThSiNi4 Th(SiNi)2
2023-06-29 18:19:54.157437
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696356).
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 agm005696356
data_agm005696356
_cell_length_a 4.04223
_cell_length_b 7.90483
_cell_length_c 7.71422
_cell_angle_alpha 71.45258
_cell_angle_beta 74.81130
_cell_angle_gamma 75.18604
_cell_volume 221.49074
_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 0.31708 0.18621 0.17963 1.00000
Th2 Th 0.68292 0.81379 0.82037 1.00000
Th3 Th 0.00000 0.50000 0.50000 1.00000
Si1 Si 0.66849 0.47850 0.18452 1.00000
Si2 Si 0.33151 0.52150 0.81548 1.00000
Si3 Si 0.88380 0.89527 0.33713 1.00000
Si4 Si 0.11620 0.10473 0.66287 1.00000
Ni1 Ni 0.31652 0.82101 0.54595 1.00000
Ni2 Ni 0.50210 0.22006 0.77574 1.00000
Ni3 Ni 0.86905 0.36326 0.89864 1.00000
Ni4 Ni 0.68348 0.17899 0.45405 1.00000
Ni5 Ni 0.13095 0.63674 0.10136 1.00000
Ni6 Ni 0.00000 0.00000 0.00000 1.00000
Ni7 Ni 0.49790 0.77994 0.22426 1.00000
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