Tc5B3Mo
Alexandria ALEXAlex-ID: agm005969949 · 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
AB3C5_363_spg12
Tc2BMo Tc7B3 BMo
2023-07-31 17:56:05.677719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005969949).
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
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# CIF generated by HEAS from Alexandria entry agm005969949
data_agm005969949
_cell_length_a 5.57385
_cell_length_b 5.57385
_cell_length_c 8.48798
_cell_angle_alpha 99.66807
_cell_angle_beta 105.04734
_cell_angle_gamma 110.42048
_cell_volume 228.71339
_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
Tc1 Tc 0.55275 0.31443 0.40696 1.00000
Tc2 Tc 0.30621 0.30621 1.00000 1.00000
Tc3 Tc 0.24738 0.74699 0.99437 1.00000
Tc4 Tc 0.52345 0.77898 0.30242 1.00000
Tc5 Tc 0.47655 0.22102 0.69758 1.00000
Tc6 Tc 0.75262 0.25301 0.00563 1.00000
Tc7 Tc 0.09253 0.85421 0.40696 1.00000
Tc8 Tc 0.69379 0.69379 0.00000 1.00000
Tc9 Tc 0.44725 0.68557 0.59304 1.00000
Tc10 Tc 0.90747 0.14579 0.59304 1.00000
B1 B 0.28997 0.48904 0.77901 1.00000
B2 B 0.20854 0.98646 0.19500 1.00000
B3 B 0.00000 0.00000 0.00000 1.00000
B4 B 0.00000 0.50000 0.50000 1.00000
B5 B 0.71003 0.51096 0.22099 1.00000
B6 B 0.79146 0.01354 0.80500 1.00000
Mo1 Mo 0.97537 0.73626 0.71163 1.00000
Mo2 Mo 0.02463 0.26374 0.28837 1.00000
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