Ce3TeRuCl
Alexandria ALEXAlex-ID: agm005032452 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_406_spg11
Ce4Ru3 Ce16Ru9 Ce2Cl5 CeTe
2022-07-05 16:17:13.521515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005032452).
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 agm005032452
data_agm005032452
_cell_length_a 4.46969
_cell_length_b 7.64747
_cell_length_c 9.51717
_cell_angle_alpha 106.49344
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 311.92785
_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 0.75000 0.92953 0.08155 1.00000
Ce2 Ce 0.25000 0.07047 0.91845 1.00000
Ce3 Ce 0.25000 0.71040 0.45554 1.00000
Ce4 Ce 0.75000 0.28960 0.54446 1.00000
Ce5 Ce 0.75000 0.47797 0.14456 1.00000
Ce6 Ce 0.25000 0.52203 0.85544 1.00000
Te1 Te 0.25000 0.26973 0.28898 1.00000
Te2 Te 0.75000 0.73027 0.71102 1.00000
Ru1 Ru 0.25000 0.72307 0.10700 1.00000
Ru2 Ru 0.75000 0.27693 0.89300 1.00000
Cl1 Cl 0.25000 0.10390 0.62292 1.00000
Cl2 Cl 0.75000 0.89610 0.37708 1.00000
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