PmNd2S3
Alexandria ALEXAlex-ID: agm034404596 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2988_spg70
PmNd3S4 Pm4NdS5
2025-02-13 09:20:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034404596).
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 agm034404596
data_agm034404596
_cell_length_a 13.41807
_cell_length_b 12.78795
_cell_length_c 7.04139
_cell_angle_alpha 79.41929
_cell_angle_beta 69.52667
_cell_angle_gamma 31.05405
_cell_volume 566.81540
_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
Pm1 Pm 0.91679 0.91679 0.08321 1.00000
Pm2 Pm 0.33321 0.33321 0.16679 1.00000
Pm3 Pm 0.16679 0.16679 0.33321 1.00000
Pm4 Pm 0.08321 0.08321 0.91679 1.00000
Nd1 Nd 0.99968 0.99968 0.50032 1.00000
Nd2 Nd 0.41717 0.41717 0.58283 1.00000
Nd3 Nd 0.83283 0.83283 0.66717 1.00000
Nd4 Nd 0.25032 0.25032 0.74968 1.00000
Nd5 Nd 0.74968 0.74968 0.25032 1.00000
Nd6 Nd 0.66717 0.66717 0.83283 1.00000
Nd7 Nd 0.58283 0.58283 0.41717 1.00000
Nd8 Nd 0.50032 0.50032 0.99968 1.00000
S1 S 0.66599 0.16633 0.83622 1.00000
S2 S 0.16633 0.66599 0.33146 1.00000
S3 S 0.58401 0.08367 0.41378 1.00000
S4 S 0.08367 0.58401 0.91854 1.00000
S5 S 0.49727 0.00273 0.00273 1.00000
S6 S 0.00273 0.49727 0.49727 1.00000
S7 S 0.91854 0.41378 0.08367 1.00000
S8 S 0.41378 0.91854 0.58401 1.00000
S9 S 0.33146 0.83622 0.16633 1.00000
S10 S 0.83622 0.33146 0.66599 1.00000
S11 S 0.75273 0.24727 0.24727 1.00000
S12 S 0.24727 0.75273 0.75273 1.00000
