NbFe(H2Os)4
Alexandria ALEXAlex-ID: agm006828077 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_331_spg1
FeH NbH2 Os H2
2024-03-26 09:01:08.334143
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006828077).
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 agm006828077
data_agm006828077
_cell_length_a 5.42499
_cell_length_b 4.92327
_cell_length_c 5.49949
_cell_angle_alpha 121.72927
_cell_angle_beta 100.98328
_cell_angle_gamma 87.32401
_cell_volume 122.39081
_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 0.85798 0.45686 0.92670 1.00000
Fe1 Fe 0.11552 0.93558 0.88416 1.00000
H1 H 0.86289 0.17846 0.10828 1.00000
H2 H 0.83227 0.67895 0.69196 1.00000
H3 H 0.78418 0.21783 0.48589 1.00000
H4 H 0.22201 0.16637 0.39044 1.00000
H5 H 0.08425 0.64956 0.33623 1.00000
H6 H 0.09067 0.12761 0.67920 1.00000
H7 H 0.31065 0.69185 0.65113 1.00000
H8 H 0.79560 0.75730 0.32262 1.00000
Os1 Os 0.33735 0.41332 0.79347 1.00000
Os2 Os 0.60920 0.95074 0.85147 1.00000
Os3 Os 0.34375 0.43909 0.28043 1.00000
Os4 Os 0.53032 0.95203 0.32941 1.00000
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