Be(Al3Tc)2
Alexandria ALEXAlex-ID: agm005676101 · 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
AB2C6_734_spg12
Be8AlTc3 Al4Tc Al2Tc
2023-07-12 08:13:05.940000
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676101).
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 agm005676101
data_agm005676101
_cell_length_a 3.52252
_cell_length_b 6.26737
_cell_length_c 6.41555
_cell_angle_alpha 109.81210
_cell_angle_beta 105.93403
_cell_angle_gamma 90.00007
_cell_volume 127.45296
_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 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.39870 0.84995 0.79740 1.00000
Al2 Al 0.60130 0.15005 0.20260 1.00000
Al3 Al 0.72164 0.83530 0.44329 1.00000
Al4 Al 0.16674 0.49690 0.33347 1.00000
Al5 Al 0.27836 0.16470 0.55671 1.00000
Al6 Al 0.83326 0.50310 0.66653 1.00000
Tc1 Tc 0.94676 0.20741 0.89352 1.00000
Tc2 Tc 0.05324 0.79259 0.10648 1.00000
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