NdS14I
Alexandria ALEXAlex-ID: agm005756855 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_114_spg15
S5I3 NdS18 NdI3
2023-07-21 02:00:03.014352
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756855).
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 agm005756855
data_agm005756855
_cell_length_a 8.20049
_cell_length_b 12.51910
_cell_length_c 12.51909
_cell_angle_alpha 74.56808
_cell_angle_beta 71.54393
_cell_angle_gamma 71.54364
_cell_volume 1136.61327
_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 0.50000 0.00000 0.50000 1.00000
Nd2 Nd 0.00000 0.00000 0.50000 1.00000
S1 S 0.69426 0.54700 0.18683 1.00000
S2 S 0.30574 0.45300 0.81317 1.00000
S3 S 0.19425 0.68683 0.04700 1.00000
S4 S 0.80575 0.31317 0.95300 1.00000
S5 S 0.16020 0.17295 0.52889 1.00000
S6 S 0.83980 0.82705 0.47111 1.00000
S7 S 0.66020 0.02889 0.67295 1.00000
S8 S 0.33980 0.97111 0.32705 1.00000
S9 S 0.02333 0.02007 0.72478 1.00000
S10 S 0.97667 0.97993 0.27522 1.00000
S11 S 0.52332 0.22478 0.52007 1.00000
S12 S 0.47668 0.77522 0.47993 1.00000
S13 S 0.82622 0.62626 0.24673 1.00000
S14 S 0.57457 0.38395 0.75100 1.00000
S15 S 0.32622 0.74673 0.12626 1.00000
S16 S 0.07457 0.25100 0.88395 1.00000
S17 S 0.17378 0.37374 0.75327 1.00000
S18 S 0.42543 0.61605 0.24900 1.00000
S19 S 0.67378 0.25327 0.87374 1.00000
S20 S 0.92543 0.74900 0.11605 1.00000
S21 S 0.25700 0.89313 0.71514 1.00000
S22 S 0.15899 0.10124 0.24750 1.00000
S23 S 0.75700 0.21514 0.39313 1.00000
S24 S 0.65899 0.74750 0.60124 1.00000
S25 S 0.74300 0.10687 0.28486 1.00000
S26 S 0.84101 0.89876 0.75250 1.00000
S27 S 0.24300 0.78486 0.60687 1.00000
S28 S 0.34101 0.25250 0.39876 1.00000
I1 I 0.25000 0.31470 0.18530 1.00000
I2 I 0.75000 0.68530 0.81470 1.00000
