Nd4C2Cl5
Alexandria ALEXAlex-ID: agm005661502 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_4_spg71
Nd4C2Cl5
2023-06-21 11:29:55.157651
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661502).
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 agm005661502
data_agm005661502
_cell_length_a 3.85990
_cell_length_b 7.93168
_cell_length_c 9.67086
_cell_angle_alpha 108.17646
_cell_angle_beta 101.51144
_cell_angle_gamma 90.00000
_cell_volume 275.02875
_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 0.66439 0.63394 0.32877 1.00000
Nd2 Nd 0.99991 0.71057 0.99983 1.00000
Nd3 Nd 0.33561 0.36606 0.67123 1.00000
Nd4 Nd 0.00009 0.28943 0.00017 1.00000
C1 C 0.53927 0.53178 0.07853 1.00000
C2 C 0.46073 0.46822 0.92147 1.00000
Cl1 Cl 0.16231 0.89373 0.32461 1.00000
Cl2 Cl 0.83769 0.10627 0.67539 1.00000
Cl3 Cl 0.16751 0.36463 0.33501 1.00000
Cl4 Cl 0.50000 0.00000 0.00000 1.00000
Cl5 Cl 0.83249 0.63537 0.66499 1.00000
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