TiPdRh
Alexandria ALEXAlex-ID: agm005642938 · 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
ABC_1393_spg71
Ti9Rh11 Ti3Rh5 TiPd3
2023-06-18 13:14:04.267931
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642938).
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 agm005642938
data_agm005642938
_cell_length_a 3.02382
_cell_length_b 6.29822
_cell_length_c 6.29822
_cell_angle_alpha 57.61109
_cell_angle_beta 76.11031
_cell_angle_gamma 76.11030
_cell_volume 97.41260
_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
Ti1 Ti 0.50000 0.74334 0.25666 1.00000
Ti2 Ti 0.50000 0.25666 0.74334 1.00000
Pd1 Pd 0.85485 0.14515 0.14515 1.00000
Pd2 Pd 0.14515 0.85485 0.85485 1.00000
Rh1 Rh 0.13559 0.36441 0.36441 1.00000
Rh2 Rh 0.86441 0.63559 0.63559 1.00000
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