CrTc3B
Alexandria ALEXAlex-ID: agm003733110 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1197_spg12
Cr5B3 Tc7B3 Tc
2022-04-15 11:32:16.687038
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733110).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003733110
data_agm003733110
_cell_length_a 4.20030
_cell_length_b 4.91446
_cell_length_c 7.40391
_cell_angle_alpha 111.47544
_cell_angle_beta 90.00000
_cell_angle_gamma 115.29894
_cell_volume 126.33923
_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
Cr1 Cr 0.38716 0.77431 0.56132 1.00000
Cr2 Cr 0.61284 0.22569 0.43868 1.00000
Tc1 Tc 0.86374 0.72748 0.76570 1.00000
Tc2 Tc 0.13626 0.27252 0.23430 1.00000
Tc3 Tc 0.61794 0.23588 0.92359 1.00000
Tc4 Tc 0.38206 0.76412 0.07641 1.00000
Tc5 Tc 0.86033 0.72065 0.34435 1.00000
Tc6 Tc 0.13967 0.27935 0.65565 1.00000
B1 B 0.12153 0.24305 0.93545 1.00000
B2 B 0.87847 0.75695 0.06455 1.00000
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