Ni4BPt8
Alexandria ALEXAlex-ID: agm098149488 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1756_spg8
NiPt4 BPt2 NiPt
2025-06-02 12:03:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098149488).
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 agm098149488
data_agm098149488
_cell_length_a 2.76666
_cell_length_b 9.13370
_cell_length_c 8.16033
_cell_angle_alpha 61.51292
_cell_angle_beta 90.00115
_cell_angle_gamma 89.99999
_cell_volume 181.24343
_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
Ni1 Ni 0.92308 0.92577 0.06528 1.00000
Ni2 Ni 0.92297 0.43097 0.05298 1.00000
Ni3 Ni 0.92298 0.51705 0.45363 1.00000
Ni4 Ni 0.92298 0.00725 0.47303 1.00000
B1 B 0.42315 0.11778 0.92099 1.00000
Pt1 Pt 0.42305 0.14169 0.15818 1.00000
Pt2 Pt 0.42302 0.63916 0.14299 1.00000
Pt3 Pt 0.92316 0.66990 0.72180 1.00000
Pt4 Pt 0.92315 0.17055 0.70129 1.00000
Pt5 Pt 0.42311 0.79227 0.38386 1.00000
Pt6 Pt 0.42307 0.30391 0.36476 1.00000
Pt7 Pt 0.42314 0.39807 0.77258 1.00000
Pt8 Pt 0.42314 0.88562 0.78861 1.00000
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