Ce3Nd(ErS3)2
Alexandria ALEXAlex-ID: agm032306426 · 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_201_spg12
Ce3NdS4 CeNd3S4 CeEr2S3
2025-01-19 09:38:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032306426).
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 agm032306426
data_agm032306426
_cell_length_a 8.91267
_cell_length_b 8.91267
_cell_length_c 8.00087
_cell_angle_alpha 76.80229
_cell_angle_beta 103.19771
_cell_angle_gamma 154.33471
_cell_volume 267.61408
_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
Ce1 Ce 0.50000 0.50000 0.00000 1.00000
Ce2 Ce 0.16544 0.83456 0.83547 1.00000
Ce3 Ce 0.83456 0.16544 0.16453 1.00000
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
Er1 Er 0.83388 0.16612 0.66970 1.00000
Er2 Er 0.16612 0.83388 0.33030 1.00000
S1 S 0.32905 0.67095 0.42470 1.00000
S2 S 0.66758 0.33242 0.09504 1.00000
S3 S 0.67095 0.32905 0.57530 1.00000
S4 S 0.00439 0.99561 0.25028 1.00000
S5 S 0.99561 0.00439 0.74972 1.00000
S6 S 0.33242 0.66758 0.90496 1.00000
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