NdS2O7
Alexandria ALEXAlex-ID: agm013149149 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1968_spg2
Nd2(SO4)3 SO2
2025-01-21 16:50:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013149149).
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 agm013149149
data_agm013149149
_cell_length_a 5.72378
_cell_length_b 7.02617
_cell_length_c 8.67159
_cell_angle_alpha 107.90061
_cell_angle_beta 104.46616
_cell_angle_gamma 88.41942
_cell_volume 320.87667
_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 0.20493 0.16001 0.77384 1.00000
Nd2 Nd 0.79507 0.83999 0.22616 1.00000
S1 S 0.39856 0.76758 0.51554 1.00000
S2 S 0.19127 0.71324 0.91919 1.00000
S3 S 0.80873 0.28676 0.08081 1.00000
S4 S 0.60144 0.23242 0.48446 1.00000
O1 O 0.53485 0.71922 0.38575 1.00000
O2 O 0.14495 0.50718 0.80127 1.00000
O3 O 0.53325 0.89508 0.68364 1.00000
O4 O 0.12695 0.85688 0.82307 1.00000
O5 O 0.54669 0.25488 0.99157 1.00000
O6 O 0.04724 0.74423 0.04403 1.00000
O7 O 0.83939 0.13833 0.53338 1.00000
O8 O 0.16061 0.86167 0.46662 1.00000
O9 O 0.95276 0.25577 0.95597 1.00000
O10 O 0.45331 0.74512 0.00843 1.00000
O11 O 0.87305 0.14312 0.17693 1.00000
O12 O 0.46675 0.10492 0.31636 1.00000
O13 O 0.85505 0.49282 0.19873 1.00000
O14 O 0.46515 0.28078 0.61425 1.00000
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