Nd6SiRu2Cl3
Alexandria ALEXAlex-ID: agm004627745 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Nd5Ru2 NdSiRu Nd3RuCl3 Nd3SiCl3
2022-06-29 18:18:50.402169
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004627745).
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 agm004627745
data_agm004627745
_cell_length_a 7.19789
_cell_length_b 7.19789
_cell_length_c 7.80356
_cell_angle_alpha 98.84693
_cell_angle_beta 98.84693
_cell_angle_gamma 120.12729
_cell_volume 332.66295
_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 0.93197 0.58194 0.79131 1.00000
Nd2 Nd 0.72004 0.72004 0.20976 1.00000
Nd3 Nd 0.06803 0.41806 0.20869 1.00000
Nd4 Nd 0.58194 0.93197 0.79131 1.00000
Nd5 Nd 0.27996 0.27996 0.79024 1.00000
Nd6 Nd 0.41806 0.06803 0.20869 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.33352 0.66648 0.00000 1.00000
Ru2 Ru 0.66648 0.33352 0.00000 1.00000
Cl1 Cl 0.16466 0.83534 0.50000 1.00000
Cl2 Cl 0.83534 0.16466 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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