NbSn(H4Pt)2
Alexandria ALEXAlex-ID: agm007477358 · 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
ABC2D8_840_spg12
NbH2 SnPt H2 NbPt2
2025-05-27 08:21:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007477358).
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 agm007477358
data_agm007477358
_cell_length_a 4.00240
_cell_length_b 4.42374
_cell_length_c 6.57838
_cell_angle_alpha 85.66337
_cell_angle_beta 103.64378
_cell_angle_gamma 101.89293
_cell_volume 110.71281
_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 0.47106 0.01485 0.49926 1.00000
Sn1 Sn 0.97421 0.00576 0.00631 1.00000
H1 H 0.11652 0.78406 0.59711 1.00000
H2 H 0.62564 0.33041 0.28238 1.00000
H3 H 0.02317 0.10677 0.45216 1.00000
H4 H 0.33112 0.67539 0.69578 1.00000
H5 H 0.16207 0.63720 0.36021 1.00000
H6 H 0.81100 0.39280 0.62166 1.00000
H7 H 0.65698 0.85837 0.26463 1.00000
H8 H 0.32703 0.16487 0.73120 1.00000
Pt1 Pt 0.34684 0.55812 0.16556 1.00000
Pt2 Pt 0.65435 0.47140 0.82373 1.00000
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