Y2Tc2B2C
Alexandria ALEXAlex-ID: agm004544985 · 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
AB2C2D2_152_spg12
YTcB2 Y2TcC2 Tc7B3 YTc2
2022-06-21 23:56:49.297119
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004544985).
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 agm004544985
data_agm004544985
_cell_length_a 3.58009
_cell_length_b 5.75313
_cell_length_c 5.89750
_cell_angle_alpha 70.19546
_cell_angle_beta 72.33051
_cell_angle_gamma 71.87189
_cell_volume 105.91270
_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
Y1 Y 0.57050 0.18419 0.67480 1.00000
Y2 Y 0.42950 0.81581 0.32520 1.00000
Tc1 Tc 0.20506 0.68607 0.90381 1.00000
Tc2 Tc 0.79494 0.31393 0.09619 1.00000
B1 B 0.16574 0.39494 0.27357 1.00000
B2 B 0.83426 0.60506 0.72643 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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