ZrTcI
Alexandria ALEXAlex-ID: agm002034440 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_4648_spg6
ZrTc2 ZrI3 ZrTc
2021-11-19 23:29:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002034440).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm002034440
data_agm002034440
_cell_length_a 4.21895
_cell_length_b 4.37988
_cell_length_c 9.48845
_cell_angle_alpha 89.75529
_cell_angle_beta 79.27845
_cell_angle_gamma 86.79290
_cell_volume 171.99847
_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
I1 I 0.19773 0.30090 0.92128 1.00000
I2 I 0.56226 0.80077 0.26961 1.00000
Tc1 Tc 0.42150 0.25797 0.47580 1.00000
Tc2 Tc 0.98652 0.68091 0.47775 1.00000
Zr1 Zr 0.30204 0.80937 0.67292 1.00000
Zr2 Zr 0.79450 0.28776 0.67029 1.00000
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