ZrTa4C5
Alexandria ALEXAlex-ID: agm061970203 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_3_spg79
ZrTa5C6 ZrTa2C3
2024-11-01 15:35:16.956379
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm061970203).
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 agm061970203
data_agm061970203
_cell_length_a 5.53980
_cell_length_b 5.53980
_cell_length_c 5.53980
_cell_angle_alpha 99.59756
_cell_angle_beta 99.59756
_cell_angle_gamma 131.80108
_cell_volume 115.69187
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.20039 0.39942 0.59981 1.00000
Ta2 Ta 0.39942 0.79961 0.19903 1.00000
Ta3 Ta 0.60058 0.20039 0.80097 1.00000
Ta4 Ta 0.79961 0.60058 0.40019 1.00000
C1 C 0.69429 0.89901 0.59331 1.00000
C2 C 0.89901 0.30571 0.20472 1.00000
C3 C 0.10099 0.69429 0.79528 1.00000
C4 C 0.30571 0.10099 0.40669 1.00000
C5 C 0.50000 0.50000 0.00000 1.00000
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