Ce3Pm(ThS3)2
Alexandria ALEXAlex-ID: agm034989797 · 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
CeThS2 Ce3PmS4 CePm4S5
2024-11-09 03:15:21.704929
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034989797).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm034989797
data_agm034989797
_cell_length_a 9.00984
_cell_length_b 9.00984
_cell_length_c 8.08468
_cell_angle_alpha 77.20180
_cell_angle_beta 77.20180
_cell_angle_gamma 25.77477
_cell_volume 277.91255
_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 0.16673 0.16673 0.16699 1.00000
Ce3 Ce 0.83327 0.83327 0.83301 1.00000
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.16732 0.16732 0.66528 1.00000
Th2 Th 0.83268 0.83268 0.33472 1.00000
S1 S 0.66628 0.66628 0.91800 1.00000
S2 S 0.33437 0.33437 0.58522 1.00000
S3 S 0.33372 0.33372 0.08200 1.00000
S4 S 0.00013 0.00013 0.24955 1.00000
S5 S 0.99987 0.99987 0.75045 1.00000
S6 S 0.66563 0.66563 0.41478 1.00000
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