Ta5NbB3
Alexandria ALEXAlex-ID: agm003563748 · 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_191_spg12
Ta3B2 Ta2Nb TaNb4
2022-03-24 18:53:44.125116
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563748).
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 agm003563748
data_agm003563748
_cell_length_a 6.21427
_cell_length_b 6.21427
_cell_length_c 8.15749
_cell_angle_alpha 70.24938
_cell_angle_beta 70.24938
_cell_angle_gamma 73.85598
_cell_volume 274.22997
_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 0.96211 0.37095 0.33282 1.00000
Ta2 Ta 0.29592 0.70408 0.00000 1.00000
Ta3 Ta 0.76442 0.76442 0.03133 1.00000
Ta4 Ta 0.43220 0.43220 0.36383 1.00000
Ta5 Ta 0.56780 0.56780 0.63617 1.00000
Ta6 Ta 0.23558 0.23558 0.96867 1.00000
Ta7 Ta 0.37095 0.96211 0.33282 1.00000
Ta8 Ta 0.70408 0.29592 0.00000 1.00000
Ta9 Ta 0.03789 0.62905 0.66718 1.00000
Ta10 Ta 0.62905 0.03789 0.66718 1.00000
Nb1 Nb 0.09858 0.09858 0.69678 1.00000
Nb2 Nb 0.90142 0.90142 0.30322 1.00000
B1 B 0.66678 0.66678 0.83297 1.00000
B2 B 0.66654 0.66654 0.33358 1.00000
B3 B 0.00000 0.00000 0.00000 1.00000
B4 B 0.00000 0.00000 0.50000 1.00000
B5 B 0.33322 0.33322 0.16703 1.00000
B6 B 0.33346 0.33346 0.66642 1.00000
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