TaNb3Rh
Alexandria ALEXAlex-ID: agm005772284 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5848_spg2
Nb7Rh Nb3Rh Ta3Rh
2023-07-04 20:35:14.076552
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772284).
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 agm005772284
data_agm005772284
_cell_length_a 8.22119
_cell_length_b 5.01900
_cell_length_c 6.32677
_cell_angle_alpha 124.82719
_cell_angle_beta 119.83526
_cell_angle_gamma 83.47590
_cell_volume 180.48458
_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 0.66353 0.86926 0.28370 1.00000
Ta2 Ta 0.33646 0.53071 0.71629 1.00000
Nb1 Nb 0.10629 0.04896 0.64076 1.00000
Nb2 Nb 0.78570 0.53172 0.87327 1.00000
Nb3 Nb 0.47907 0.37783 0.24354 1.00000
Nb4 Nb 0.52093 0.02215 0.75645 1.00000
Nb5 Nb 0.21431 0.86828 0.12672 1.00000
Nb6 Nb 0.89370 0.35104 0.35924 1.00000
Rh1 Rh 0.13820 0.47010 0.21472 1.00000
Rh2 Rh 0.86181 0.92995 0.78530 1.00000
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