Ta5Nb4
Alexandria ALEXAlex-ID: agm012137692 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5_95_spg12
Ta2Nb TaNb4
2025-02-07 10:19:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012137692).
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 agm012137692
data_agm012137692
_cell_length_a 2.84972
_cell_length_b 7.28262
_cell_length_c 8.13401
_cell_angle_alpha 100.86238
_cell_angle_beta 90.06501
_cell_angle_gamma 97.47452
_cell_volume 164.31826
_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 0.12465 0.33436 0.55636 1.00000
Ta2 Ta 0.87535 0.66564 0.44364 1.00000
Ta3 Ta 0.24107 0.66612 0.11108 1.00000
Ta4 Ta 0.75893 0.33388 0.88892 1.00000
Ta5 Ta 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.55079 0.66697 0.77785 1.00000
Nb2 Nb 0.44921 0.33303 0.22215 1.00000
Nb3 Nb 0.65616 0.99984 0.33320 1.00000
Nb4 Nb 0.34384 0.00016 0.66680 1.00000
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