Nb2Sn(H4Rh)3
Alexandria ALEXAlex-ID: agm006559685 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_362_spg12
NbHRh3 NbH2 Sn2(H2Rh)3 H2
2024-03-03 17:26:33.784271
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006559685).
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 agm006559685
data_agm006559685
_cell_length_a 5.53528
_cell_length_b 5.50432
_cell_length_c 5.71569
_cell_angle_alpha 58.76185
_cell_angle_beta 89.96577
_cell_angle_gamma 88.64307
_cell_volume 148.84205
_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 0.47368 0.66940 0.66428 1.00000
Nb2 Nb 0.54344 0.33684 0.33086 1.00000
Sn1 Sn 0.95585 0.97533 0.01356 1.00000
H1 H 0.55171 0.71095 0.97281 1.00000
H2 H 0.18570 0.77088 0.43972 1.00000
H3 H 0.42213 0.31272 0.66265 1.00000
H4 H 0.16967 0.36153 0.31991 1.00000
H5 H 0.18827 0.76992 0.79274 1.00000
H6 H 0.68807 0.97579 0.51153 1.00000
H7 H 0.42744 0.31210 0.02215 1.00000
H8 H 0.82694 0.22711 0.56442 1.00000
H9 H 0.54769 0.71164 0.31309 1.00000
H10 H 0.84937 0.62131 0.69054 1.00000
H11 H 0.83038 0.22569 0.21287 1.00000
H12 H 0.32937 0.02913 0.48411 1.00000
Rh1 Rh 0.47447 0.01607 0.98972 1.00000
Rh2 Rh 0.01867 0.48670 0.00332 1.00000
Rh3 Rh 0.01717 0.48690 0.51173 1.00000
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