Pu2Nb(NiH4)3
Alexandria ALEXAlex-ID: agm006522693 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_24_spg166
PuH3 NbH2 Pu(NiH3)2 NbNi3
2024-10-14 12:04:47.810492
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006522693).
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 agm006522693
data_agm006522693
_cell_length_a 5.95427
_cell_length_b 5.95427
_cell_length_c 5.95427
_cell_angle_alpha 58.78434
_cell_angle_beta 58.78434
_cell_angle_gamma 58.78434
_cell_volume 145.12485
_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
Pu1 Pu 0.39024 0.39024 0.39024 1.00000
Pu2 Pu 0.60976 0.60976 0.60976 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Ni3 Ni 0.00000 0.50000 0.00000 1.00000
H1 H 0.69188 0.14045 0.69188 1.00000
H2 H 0.12373 0.59237 0.12373 1.00000
H3 H 0.59237 0.12373 0.12373 1.00000
H4 H 0.14045 0.69188 0.69188 1.00000
H5 H 0.12373 0.12373 0.59237 1.00000
H6 H 0.69188 0.69188 0.14045 1.00000
H7 H 0.30812 0.85955 0.30812 1.00000
H8 H 0.87627 0.40763 0.87627 1.00000
H9 H 0.40763 0.87627 0.87627 1.00000
H10 H 0.85955 0.30812 0.30812 1.00000
H11 H 0.87627 0.87627 0.40763 1.00000
H12 H 0.30812 0.30812 0.85955 1.00000
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