Nd6C2Se3S
Alexandria ALEXAlex-ID: agm040458007 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Nd6C2Se3S
2025-01-20 13:51:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040458007).
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 agm040458007
data_agm040458007
_cell_length_a 6.93449
_cell_length_b 6.93449
_cell_length_c 7.23118
_cell_angle_alpha 80.80844
_cell_angle_beta 99.19156
_cell_angle_gamma 60.01601
_cell_volume 285.41295
_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 0.42702 0.92877 0.21485 1.00000
Nd2 Nd 0.28456 0.71544 0.78762 1.00000
Nd3 Nd 0.57298 0.07123 0.78516 1.00000
Nd4 Nd 0.07123 0.57298 0.21485 1.00000
Nd5 Nd 0.71544 0.28456 0.21238 1.00000
Nd6 Nd 0.92877 0.42702 0.78516 1.00000
C1 C 0.33246 0.33246 0.00000 1.00000
C2 C 0.66754 0.66754 0.00000 1.00000
Se1 Se 0.16085 0.16085 0.50000 1.00000
Se2 Se 0.83915 0.83915 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link