Nb2CoH4
Alexandria ALEXAlex-ID: agm003447635 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1229_spg11
NbCo3H NbCoH3 NbH2
2022-02-17 16:32:01.453416
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003447635).
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 agm003447635
data_agm003447635
_cell_length_a 5.05499
_cell_length_b 3.89083
_cell_length_c 6.32123
_cell_angle_alpha 90.00000
_cell_angle_beta 108.55616
_cell_angle_gamma 90.00000
_cell_volume 117.86300
_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 0.79693 0.75000 0.08551 1.00000
Nb2 Nb 0.20307 0.25000 0.91449 1.00000
Nb3 Nb 0.22921 0.25000 0.43041 1.00000
Nb4 Nb 0.77079 0.75000 0.56959 1.00000
Co1 Co 0.33550 0.75000 0.18303 1.00000
Co2 Co 0.66450 0.25000 0.81697 1.00000
H1 H 0.57199 0.47416 0.28211 1.00000
H2 H 0.07848 0.75000 0.89195 1.00000
H3 H 0.92152 0.25000 0.10805 1.00000
H4 H 0.57199 0.02584 0.28211 1.00000
H5 H 0.95791 0.25000 0.59840 1.00000
H6 H 0.42801 0.97416 0.71789 1.00000
H7 H 0.42801 0.52584 0.71789 1.00000
H8 H 0.04209 0.75000 0.40160 1.00000
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