Nd2Dy(YS2)3
Alexandria ALEXAlex-ID: agm004600547 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
NdDy4S5 NdY4S5 Nd4YS5
2022-06-30 05:05:49.282407
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004600547).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004600547
data_agm004600547
_cell_length_a 3.94905
_cell_length_b 7.98581
_cell_length_c 8.86747
_cell_angle_alpha 103.25988
_cell_angle_beta 102.86596
_cell_angle_gamma 90.00000
_cell_volume 264.97385
_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 0.83245 0.66471 0.66491 1.00000
Nd2 Nd 0.16755 0.33529 0.33509 1.00000
Dy1 Dy 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83119 0.16695 0.66238 1.00000
Y3 Y 0.16881 0.83305 0.33762 1.00000
S1 S 0.33472 0.92702 0.66944 1.00000
S2 S 0.66302 0.59144 0.32604 1.00000
S3 S 0.66528 0.07298 0.33056 1.00000
S4 S 0.99635 0.24680 0.99270 1.00000
S5 S 0.00365 0.75320 0.00730 1.00000
S6 S 0.33698 0.40856 0.67396 1.00000
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