Ce2Tm(ScRu2)3
Alexandria ALEXAlex-ID: agm045563341 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_208_spg12
CeTm2Ru3 CeSc3Ru4 CeRu
2024-12-04 10:51:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045563341).
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 agm045563341
data_agm045563341
_cell_length_a 8.09878
_cell_length_b 8.09878
_cell_length_c 8.09878
_cell_angle_alpha 146.28676
_cell_angle_beta 131.62629
_cell_angle_gamma 60.25801
_cell_volume 218.33778
_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 0.83255 0.83255 0.00000 1.00000
Ce2 Ce 0.16745 0.16745 0.00000 1.00000
Tm1 Tm 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.66056 0.16056 0.50000 1.00000
Sc2 Sc 0.33944 0.83944 0.50000 1.00000
Sc3 Sc 0.00000 0.50000 0.50000 1.00000
Ru1 Ru 0.41590 0.66931 0.74658 1.00000
Ru2 Ru 0.24119 0.00000 0.24119 1.00000
Ru3 Ru 0.58410 0.33069 0.25342 1.00000
Ru4 Ru 0.07727 0.33069 0.74658 1.00000
Ru5 Ru 0.75881 0.00000 0.75881 1.00000
Ru6 Ru 0.92273 0.66931 0.25342 1.00000
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