Ce2TaRu3
Alexandria ALEXAlex-ID: agm034334981 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_8_spg166
CeTa2Ru3 CeRu
2025-03-02 02:13:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034334981).
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 agm034334981
data_agm034334981
_cell_length_a 5.18751
_cell_length_b 5.18751
_cell_length_c 5.12769
_cell_angle_alpha 68.77326
_cell_angle_beta 111.22674
_cell_angle_gamma 111.81773
_cell_volume 115.21194
_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 0.62914 0.37086 0.87150 1.00000
Ce2 Ce 0.37086 0.62914 0.12850 1.00000
Ta1 Ta 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.00000 0.50000 0.50000 1.00000
Ru2 Ru 0.00000 0.00000 0.00000 1.00000
Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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