Pm4Ni2H
Alexandria ALEXAlex-ID: agm005996091 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_902_spg12
Pm3Ni PmNi PmH2
2023-07-10 12:48:50.381648
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996091).
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 agm005996091
data_agm005996091
_cell_length_a 3.95481
_cell_length_b 5.90132
_cell_length_c 7.16157
_cell_angle_alpha 99.92763
_cell_angle_beta 106.02839
_cell_angle_gamma 89.99999
_cell_volume 158.03790
_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
Pm1 Pm 0.15388 0.81227 0.30777 1.00000
Pm2 Pm 0.84612 0.18773 0.69223 1.00000
Pm3 Pm 0.41836 0.72283 0.83671 1.00000
Pm4 Pm 0.58164 0.27717 0.16329 1.00000
Ni1 Ni 0.23336 0.36584 0.46672 1.00000
Ni2 Ni 0.76664 0.63416 0.53328 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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