Ce3Pr(NdS3)2
Alexandria ALEXAlex-ID: agm035152243 · 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
CePr4S5 Ce3NdS4 PrNd2S3
2024-12-06 08:48:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035152243).
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 agm035152243
data_agm035152243
_cell_length_a 9.07707
_cell_length_b 9.07707
_cell_length_c 8.10694
_cell_angle_alpha 77.07186
_cell_angle_beta 102.92814
_cell_angle_gamma 154.17370
_cell_volume 283.22256
_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 0.50000 1.00000
Ce2 Ce 0.83360 0.16640 0.16698 1.00000
Ce3 Ce 0.16640 0.83360 0.83302 1.00000
Pr1 Pr 0.50000 0.50000 0.00000 1.00000
Nd1 Nd 0.83320 0.16680 0.66675 1.00000
Nd2 Nd 0.16680 0.83320 0.33325 1.00000
S1 S 0.33182 0.66818 0.91810 1.00000
S2 S 0.66596 0.33404 0.58481 1.00000
S3 S 0.66818 0.33182 0.08190 1.00000
S4 S 0.99953 0.00047 0.25391 1.00000
S5 S 0.00047 0.99953 0.74609 1.00000
S6 S 0.33404 0.66596 0.41519 1.00000
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