Nd2Ti3Si4
Alexandria ALEXAlex-ID: agm005677692 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_99_spg14
Ti5Si3 Ti5Si4 NdSi
2023-06-28 08:57:47.371116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677692).
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 agm005677692
data_agm005677692
_cell_length_a 6.98671
_cell_length_b 7.17596
_cell_length_c 7.15960
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.83298
_cell_volume 339.73917
_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
Nd1 Nd 0.56627 0.18650 0.33412 1.00000
Nd2 Nd 0.93373 0.81350 0.83412 1.00000
Nd3 Nd 0.43373 0.81350 0.66588 1.00000
Nd4 Nd 0.06627 0.18650 0.16588 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.75102 0.26027 0.82642 1.00000
Ti4 Ti 0.74898 0.73973 0.32642 1.00000
Ti5 Ti 0.24898 0.73973 0.17358 1.00000
Ti6 Ti 0.25102 0.26027 0.67358 1.00000
Si1 Si 0.87884 0.09028 0.54409 1.00000
Si2 Si 0.62116 0.90972 0.04409 1.00000
Si3 Si 0.12116 0.90972 0.45591 1.00000
Si4 Si 0.37884 0.09028 0.95591 1.00000
Si5 Si 0.86831 0.49849 0.12603 1.00000
Si6 Si 0.63169 0.50151 0.62603 1.00000
Si7 Si 0.13169 0.50151 0.87397 1.00000
Si8 Si 0.36831 0.49849 0.37397 1.00000
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