Y2Tc3B4
Alexandria ALEXAlex-ID: agm005680864 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_99_spg14
YTcB2 Tc7B3 YTc2
2023-06-26 17:50:25.415791
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005680864).
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 agm005680864
data_agm005680864
_cell_length_a 6.06178
_cell_length_b 6.26099
_cell_length_c 6.32016
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.82349
_cell_volume 228.35492
_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 0.57814 0.19236 0.33160 1.00000
Y2 Y 0.92186 0.80764 0.83160 1.00000
Y3 Y 0.42186 0.80764 0.66840 1.00000
Y4 Y 0.07814 0.19236 0.16840 1.00000
Tc1 Tc 0.00000 0.50000 0.50000 1.00000
Tc2 Tc 0.50000 0.50000 0.00000 1.00000
Tc3 Tc 0.75325 0.25545 0.82522 1.00000
Tc4 Tc 0.74675 0.74455 0.32522 1.00000
Tc5 Tc 0.24675 0.74455 0.17478 1.00000
Tc6 Tc 0.25325 0.25545 0.67478 1.00000
B1 B 0.89582 0.08286 0.53917 1.00000
B2 B 0.60418 0.91714 0.03917 1.00000
B3 B 0.10418 0.91714 0.46083 1.00000
B4 B 0.39582 0.08286 0.96083 1.00000
B5 B 0.88384 0.50636 0.11556 1.00000
B6 B 0.61616 0.49364 0.61556 1.00000
B7 B 0.11616 0.49364 0.88444 1.00000
B8 B 0.38384 0.50636 0.38444 1.00000
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