Nb4B6H
Alexandria ALEXAlex-ID: agm073033693 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_898_spg38
Nb3B4 BH9 Nb2B3
2024-10-29 00:19:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033693).
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 agm073033693
data_agm073033693
_cell_length_a 10.48168
_cell_length_b 10.48168
_cell_length_c 3.09844
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 161.81405
_cell_volume 106.24322
_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
Nb1 Nb 0.56560 0.43440 0.00000 1.00000
Nb2 Nb 0.30621 0.69379 0.00000 1.00000
Nb3 Nb 0.69375 0.30625 0.50000 1.00000
Nb4 Nb 0.43352 0.56648 0.50000 1.00000
B1 B 0.97828 0.02172 0.00000 1.00000
B2 B 0.88910 0.11090 0.00000 1.00000
B3 B 0.15346 0.84654 0.00000 1.00000
B4 B 0.84645 0.15355 0.50000 1.00000
B5 B 0.11080 0.88920 0.50000 1.00000
B6 B 0.02131 0.97869 0.50000 1.00000
H1 H 0.75154 0.24846 0.00000 1.00000
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