TbTiBeIr2
Alexandria ALEXAlex-ID: agm005017579 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1563_spg119
Tb2TiIr3 TiBeIr TiBe4Ir
2022-07-03 23:07:46.494629
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005017579).
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 agm005017579
data_agm005017579
_cell_length_a 3.89580
_cell_length_b 3.89580
_cell_length_c 6.35150
_cell_angle_alpha 107.85949
_cell_angle_beta 107.85949
_cell_angle_gamma 90.00000
_cell_volume 86.85982
_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 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.25000 0.75000 0.50000 1.00000
Be1 Be 0.75000 0.25000 0.50000 1.00000
Ir1 Ir 0.61662 0.61662 0.23325 1.00000
Ir2 Ir 0.38338 0.38338 0.76675 1.00000
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