Ta2Ti2Nb5
Alexandria ALEXAlex-ID: agm009207359 · 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
A2B2C5_328_spg12
Ta2Nb Ti TaNb4
2024-10-22 02:48:25.110939
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009207359).
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 agm009207359
data_agm009207359
_cell_length_a 7.15607
_cell_length_b 7.15607
_cell_length_c 7.39855
_cell_angle_alpha 71.73252
_cell_angle_beta 71.73252
_cell_angle_gamma 26.77716
_cell_volume 161.58833
_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
Ta1 Ta 0.66575 0.66575 0.99784 1.00000
Ta2 Ta 0.33425 0.33425 0.00216 1.00000
Ti1 Ti 0.55546 0.55546 0.66600 1.00000
Ti2 Ti 0.44454 0.44454 0.33400 1.00000
Nb1 Nb 0.11135 0.11135 0.33122 1.00000
Nb2 Nb 0.88865 0.88865 0.66878 1.00000
Nb3 Nb 0.22575 0.22575 0.66342 1.00000
Nb4 Nb 0.77425 0.77425 0.33658 1.00000
Nb5 Nb 0.00000 0.00000 0.00000 1.00000
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