NbH8IrOs2
Alexandria ALEXAlex-ID: agm007200327 · 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
ABC2D8_206_spg12
NbH2 Os NbIr3 H2
2024-03-10 20:06:04.690889
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007200327).
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 agm007200327
data_agm007200327
_cell_length_a 6.52270
_cell_length_b 3.97557
_cell_length_c 4.75489
_cell_angle_alpha 109.52931
_cell_angle_beta 106.77438
_cell_angle_gamma 108.57425
_cell_volume 98.79756
_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 0.50000 1.00000
H1 H 0.86133 0.61888 0.59858 1.00000
H2 H 0.36151 0.91401 0.72095 1.00000
H3 H 0.13867 0.38112 0.40142 1.00000
H4 H 0.88656 0.81706 0.23408 1.00000
H5 H 0.11344 0.18294 0.76592 1.00000
H6 H 0.80246 0.13526 0.77901 1.00000
H7 H 0.19754 0.86474 0.22099 1.00000
H8 H 0.63849 0.08599 0.27905 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Os1 Os 0.35817 0.68708 0.01705 1.00000
Os2 Os 0.64183 0.31292 0.98295 1.00000
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