Nd2Er3S5
Alexandria ALEXAlex-ID: agm040004284 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5_584_spg12
Nd2Er3S5
2025-04-01 21:20:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040004284).
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 agm040004284
data_agm040004284
_cell_length_a 6.83772
_cell_length_b 6.83772
_cell_length_c 9.78026
_cell_angle_alpha 61.39567
_cell_angle_beta 118.60433
_cell_angle_gamma 146.70587
_cell_volume 217.42634
_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 0.60486 0.39514 0.89912 1.00000
Nd2 Nd 0.39514 0.60486 0.10088 1.00000
Er1 Er 0.00000 0.00000 0.50000 1.00000
Er2 Er 0.80718 0.19282 0.70345 1.00000
Er3 Er 0.19282 0.80718 0.29655 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.39554 0.60446 0.58980 1.00000
S3 S 0.60446 0.39554 0.41020 1.00000
S4 S 0.20284 0.79716 0.78311 1.00000
S5 S 0.79716 0.20284 0.21689 1.00000
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