Ta2B(Ru2Rh)2
Alexandria ALEXAlex-ID: agm041539733 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_3_spg139
Ta2B(RuRh2)2 TaRh3 Ta3B2Ru5 Ru
2024-12-15 22:30:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041539733).
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 agm041539733
data_agm041539733
_cell_length_a 5.61712
_cell_length_b 5.61712
_cell_length_c 5.61712
_cell_angle_alpha 119.57738
_cell_angle_beta 119.57738
_cell_angle_gamma 90.73357
_cell_volume 126.11084
_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
Ta1 Ta 0.75000 0.25000 0.50000 1.00000
Ta2 Ta 0.25000 0.75000 0.50000 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.74285 0.25715 0.00000 1.00000
Ru2 Ru 0.74285 0.74285 0.48571 1.00000
Ru3 Ru 0.25715 0.74285 0.00000 1.00000
Ru4 Ru 0.25715 0.25715 0.51429 1.00000
Rh1 Rh 0.74075 0.74075 1.00000 1.00000
Rh2 Rh 0.25925 0.25925 0.00000 1.00000
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