PmGa(NiH4)2
Alexandria ALEXAlex-ID: agm007193271 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1237_spg1
PmH3 Pm(NiH3)2 Ga3Ni2 H2
2025-05-29 08:55:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007193271).
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 agm007193271
data_agm007193271
_cell_length_a 4.48376
_cell_length_b 4.55899
_cell_length_c 6.71105
_cell_angle_alpha 69.52713
_cell_angle_beta 87.08954
_cell_angle_gamma 60.39170
_cell_volume 110.47576
_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 0.49942 0.33462 0.58289 1.00000
Ga1 Ga 0.78892 0.18017 0.12232 1.00000
Ni1 Ni 0.88700 0.54474 0.80211 1.00000
Ni2 Ni 0.15548 0.43238 0.16485 1.00000
H1 H 0.98922 0.79465 0.62007 1.00000
H2 H 0.49366 0.77204 0.71288 1.00000
H3 H 0.92304 0.31766 0.32889 1.00000
H4 H 0.25452 0.31636 0.94804 1.00000
H5 H 0.82779 0.76406 0.95338 1.00000
H6 H 0.02903 0.23319 0.71509 1.00000
H7 H 0.15276 0.72689 0.24194 1.00000
H8 H 0.49917 0.08323 0.30753 1.00000
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