NbAl3H8
Alexandria ALEXAlex-ID: agm007486423 · 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
AB3C8_402_spg8
AlH3 NbH2 NbAl3
2024-02-09 09:08:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007486423).
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 agm007486423
data_agm007486423
_cell_length_a 5.44584
_cell_length_b 4.78132
_cell_length_c 4.78063
_cell_angle_alpha 108.97701
_cell_angle_beta 85.76466
_cell_angle_gamma 116.57513
_cell_volume 104.89899
_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 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Al2 Al 0.73421 0.38838 0.44747 1.00000
Al3 Al 0.26579 0.61162 0.55253 1.00000
H1 H 0.38012 0.27143 0.28542 1.00000
H2 H 0.69411 0.99760 0.16320 1.00000
H3 H 0.61988 0.72857 0.71458 1.00000
H4 H 0.67576 0.24719 0.75167 1.00000
H5 H 0.32424 0.75281 0.24833 1.00000
H6 H 0.87199 0.66826 0.18248 1.00000
H7 H 0.12801 0.33174 0.81752 1.00000
H8 H 0.30589 0.00240 0.83680 1.00000
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