AcHfNiN3
Alexandria ALEXAlex-ID: agm005041981 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_529_spg11
AcN2 AcHf4N6 Ni
2022-07-09 00:21:50.131492
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005041981).
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 agm005041981
data_agm005041981
_cell_length_a 3.37033
_cell_length_b 7.13893
_cell_length_c 7.53233
_cell_angle_alpha 106.45262
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 173.81138
_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
Ac1 Ac 0.25000 0.20090 0.22702 1.00000
Ac2 Ac 0.75000 0.79910 0.77298 1.00000
Hf1 Hf 0.25000 0.66768 0.14734 1.00000
Hf2 Hf 0.75000 0.33232 0.85266 1.00000
Ni1 Ni 0.25000 0.09274 0.59335 1.00000
Ni2 Ni 0.75000 0.90726 0.40665 1.00000
N1 N 0.75000 0.86835 0.13129 1.00000
N2 N 0.25000 0.13165 0.86871 1.00000
N3 N 0.25000 0.80933 0.47881 1.00000
N4 N 0.75000 0.19067 0.52119 1.00000
N5 N 0.75000 0.45036 0.14784 1.00000
N6 N 0.25000 0.54964 0.85216 1.00000
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