FeNi2H6Pb
Alexandria ALEXAlex-ID: agm007757628 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1865_spg15
FeH NiH Pb H6Pb
2024-06-24 12:03:25.356932
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757628).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007757628
data_agm007757628
_cell_length_a 5.05529
_cell_length_b 5.26094
_cell_length_c 6.87921
_cell_angle_alpha 84.98840
_cell_angle_beta 89.93224
_cell_angle_gamma 76.72747
_cell_volume 177.35503
_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
Fe1 Fe 0.24834 0.44684 0.55374 1.00000
Fe2 Fe 0.75166 0.55316 0.44626 1.00000
Ni1 Ni 0.91035 0.59008 0.82590 1.00000
Ni2 Ni 0.55900 0.12786 0.34060 1.00000
Ni3 Ni 0.08965 0.40992 0.17410 1.00000
Ni4 Ni 0.44100 0.87214 0.65940 1.00000
H1 H 0.27778 0.12335 0.50710 1.00000
H2 H 0.16041 0.39226 0.94464 1.00000
H3 H 0.72222 0.87665 0.49290 1.00000
H4 H 0.83959 0.60774 0.05536 1.00000
H5 H 0.17059 0.70864 0.70373 1.00000
H6 H 0.41899 0.33686 0.16864 1.00000
H7 H 0.82941 0.29136 0.29627 1.00000
H8 H 0.58101 0.66314 0.83136 1.00000
H9 H 0.40869 0.68657 0.48020 1.00000
H10 H 0.04326 0.61130 0.35545 1.00000
H11 H 0.59131 0.31343 0.51980 1.00000
H12 H 0.95674 0.38870 0.64455 1.00000
Pb1 Pb 0.28511 0.85556 0.11321 1.00000
Pb2 Pb 0.71489 0.14444 0.88679 1.00000
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