NdCo2NiH8
Alexandria ALEXAlex-ID: agm007458088 · 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
ABC2D8_14_spg1
NdCoH6 CoH Nd(NiH3)2 H2
2024-05-14 01:16:42.176421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458088).
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 agm007458088
data_agm007458088
_cell_length_a 4.43303
_cell_length_b 4.27432
_cell_length_c 5.89379
_cell_angle_alpha 91.48482
_cell_angle_beta 69.91191
_cell_angle_gamma 61.50898
_cell_volume 89.71182
_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
Nd1 Nd 0.00000 0.50000 0.50000 1.00000
Co1 Co 0.56516 0.73551 0.12720 1.00000
Co2 Co 0.43484 0.26449 0.87280 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
H1 H 0.57720 0.28359 0.59744 1.00000
H2 H 0.25108 0.64187 0.09931 1.00000
H3 H 0.42280 0.71641 0.40256 1.00000
H4 H 0.74892 0.35813 0.90069 1.00000
H5 H 0.22056 0.13442 0.11828 1.00000
H6 H 0.77944 0.86558 0.88172 1.00000
H7 H 0.68349 0.96696 0.24819 1.00000
H8 H 0.31651 0.03304 0.75181 1.00000
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