BeAlTc
Alexandria ALEXAlex-ID: agm017205158 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_27_spg139
Be2Tc Al2Tc
2025-02-04 08:26:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017205158).
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 agm017205158
data_agm017205158
_cell_length_a 3.18414
_cell_length_b 3.23672
_cell_length_c 7.19579
_cell_angle_alpha 90.00000
_cell_angle_beta 102.78544
_cell_angle_gamma 90.00000
_cell_volume 72.32229
_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
Be1 Be 0.46032 0.25000 0.42090 1.00000
Be2 Be 0.53968 0.75000 0.57910 1.00000
Al1 Al 0.30006 0.25000 0.10015 1.00000
Al2 Al 0.69994 0.75000 0.89985 1.00000
Tc1 Tc 0.09540 0.25000 0.69069 1.00000
Tc2 Tc 0.90460 0.75000 0.30931 1.00000
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