Tb4BiIr2
Alexandria ALEXAlex-ID: agm003459809 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_926_spg15
Tb4Ir3 Tb5Ir3 TbBi
2022-02-20 01:13:01.080774
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459809).
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 agm003459809
data_agm003459809
_cell_length_a 8.15462
_cell_length_b 8.15477
_cell_length_c 8.15697
_cell_angle_alpha 111.12434
_cell_angle_beta 111.01252
_cell_angle_gamma 106.31214
_cell_volume 416.67112
_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 0.89759 0.21373 0.31659 1.00000
Tb2 Tb 0.35261 0.53626 0.18361 1.00000
Tb3 Tb 0.89717 0.58101 0.68343 1.00000
Tb4 Tb 0.78619 0.10277 0.68353 1.00000
Tb5 Tb 0.41925 0.10267 0.31648 1.00000
Tb6 Tb 0.35263 0.16900 0.81638 1.00000
Tb7 Tb 0.46380 0.64745 0.81669 1.00000
Tb8 Tb 0.83075 0.64710 0.18330 1.00000
Bi1 Bi 0.24903 0.74903 0.50000 1.00000
Bi2 Bi 0.00099 0.00099 0.00000 1.00000
Ir1 Ir 0.62488 0.37500 0.74988 1.00000
Ir2 Ir 0.62512 0.87500 0.25012 1.00000
Ir3 Ir 0.62500 0.37489 0.24990 1.00000
Ir4 Ir 0.12500 0.37510 0.75010 1.00000
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