Ti2Co2BIr4
Alexandria ALEXAlex-ID: agm024641372 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_166_spg139
Ti5Co41B12 Ti2CoIr3 TiIr3 TiB2
2024-12-30 22:24:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024641372).
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 agm024641372
data_agm024641372
_cell_length_a 5.45715
_cell_length_b 5.45715
_cell_length_c 5.45715
_cell_angle_alpha 118.43685
_cell_angle_beta 118.43685
_cell_angle_gamma 92.72948
_cell_volume 117.48757
_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 0.75000 0.25000 0.50000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
Co1 Co 0.74029 0.74029 0.00000 1.00000
Co2 Co 0.25971 0.25971 0.00000 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.74011 0.25989 0.00000 1.00000
Ir2 Ir 0.74011 0.74011 0.48022 1.00000
Ir3 Ir 0.25989 0.74011 0.00000 1.00000
Ir4 Ir 0.25989 0.25989 0.51978 1.00000
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