Zr6Co5Tc
Alexandria ALEXAlex-ID: agm006116375 · 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
AB5C6_53_spg71
Zr2CoTc ZrCo
2023-08-24 16:03:01.674944
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116375).
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 agm006116375
data_agm006116375
_cell_length_a 4.55113
_cell_length_b 6.42359
_cell_length_c 7.86501
_cell_angle_alpha 114.10287
_cell_angle_beta 106.86866
_cell_angle_gamma 89.99935
_cell_volume 198.99618
_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
Co1 Co 0.66590 0.16592 0.33178 1.00000
Co2 Co 0.33173 0.33178 0.66354 1.00000
Co3 Co 0.00000 0.50000 0.00000 1.00000
Co4 Co 0.66827 0.66822 0.33646 1.00000
Co5 Co 0.33410 0.83408 0.66822 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.83220 0.58105 0.66437 1.00000
Zr2 Zr 0.83220 0.08330 0.66436 1.00000
Zr3 Zr 0.50000 0.74758 0.00001 1.00000
Zr4 Zr 0.50000 0.25242 0.99999 1.00000
Zr5 Zr 0.16780 0.91670 0.33564 1.00000
Zr6 Zr 0.16780 0.41895 0.33563 1.00000
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