Ti3TcGe3
Alexandria ALEXAlex-ID: agm003549802 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_286_spg166
Ti5Ge4 TiTcGe TiGe2
2022-04-04 11:12:00.893699
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003549802).
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 agm003549802
data_agm003549802
_cell_length_a 5.31252
_cell_length_b 5.37414
_cell_length_c 5.37414
_cell_angle_alpha 109.70233
_cell_angle_beta 109.23911
_cell_angle_gamma 109.23911
_cell_volume 118.44961
_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
Ti1 Ti 0.57116 0.60775 0.60775 1.00000
Ti2 Ti 0.96342 1.00000 0.39225 1.00000
Ti3 Ti 0.96342 0.39225 1.00000 1.00000
Tc1 Tc 0.51775 0.00000 0.00000 1.00000
Ge1 Ge 0.01637 0.54492 0.54492 1.00000
Ge2 Ge 0.47144 1.00000 0.45508 1.00000
Ge3 Ge 0.47144 0.45508 1.00000 1.00000
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