TbPrRu
Alexandria ALEXAlex-ID: agm003599501 · 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
ABC_627_spg63
Tb2Ru Tb5Ru3 Pr7Ru3
2022-03-09 20:01:31.622899
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003599501).
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 agm003599501
data_agm003599501
_cell_length_a 4.30485
_cell_length_b 6.17609
_cell_length_c 6.72562
_cell_angle_alpha 106.94613
_cell_angle_beta 90.00459
_cell_angle_gamma 90.00247
_cell_volume 171.05085
_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
Tb1 Tb 0.75233 0.99029 0.78967 1.00000
Tb2 Tb 0.25215 0.01742 0.21356 1.00000
Pr1 Pr 0.75211 0.55938 0.29350 1.00000
Pr2 Pr 0.25237 0.44833 0.70973 1.00000
Ru1 Ru 0.75218 0.16577 0.45965 1.00000
Ru2 Ru 0.25231 0.84196 0.54359 1.00000
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