Nd6As5S
Alexandria ALEXAlex-ID: agm006124256 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
Nd6As5S
2023-09-09 22:59:51.550195
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124256).
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 agm006124256
data_agm006124256
_cell_length_a 7.35287
_cell_length_b 7.35133
_cell_length_c 7.34699
_cell_angle_alpha 59.98048
_cell_angle_beta 80.41564
_cell_angle_gamma 70.56101
_cell_volume 324.25551
_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
As1 As 0.50000 0.16722 0.66555 1.00000
As2 As 0.00000 0.33333 0.33334 1.00000
As3 As 0.50000 0.50000 0.00000 1.00000
As4 As 1.00000 0.66667 0.66666 1.00000
As5 As 0.50000 0.83278 0.33445 1.00000
Nd1 Nd 0.75043 0.08319 0.33280 1.00000
Nd2 Nd 0.24957 0.58401 0.33280 1.00000
Nd3 Nd 0.25091 0.24923 1.00000 1.00000
Nd4 Nd 0.74909 0.75077 0.00000 1.00000
Nd5 Nd 0.75043 0.41599 0.66720 1.00000
Nd6 Nd 0.24957 0.91681 0.66720 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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