Nd5PS4
Alexandria ALEXAlex-ID: agm058306071 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
Nd6PS5 Nd4PS3
2025-01-03 08:43:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058306071).
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
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# CIF generated by HEAS from Alexandria entry agm058306071
data_agm058306071
_cell_length_a 7.09320
_cell_length_b 7.09320
_cell_length_c 7.09320
_cell_angle_alpha 99.50848
_cell_angle_beta 99.50848
_cell_angle_gamma 132.03720
_cell_volume 242.18038
_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 0.29547 0.90116 0.19664 1.00000
Nd2 Nd 0.09884 0.29547 0.39431 1.00000
Nd3 Nd 0.90116 0.70453 0.60569 1.00000
Nd4 Nd 0.70453 0.09884 0.80336 1.00000
Nd5 Nd 0.50000 0.50000 0.00000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
S1 S 0.80062 0.40078 0.20140 1.00000
S2 S 0.59922 0.80062 0.39984 1.00000
S3 S 0.40078 0.19938 0.60016 1.00000
S4 S 0.19938 0.59922 0.79860 1.00000
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