Mg2NiH8S
Alexandria ALEXAlex-ID: agm007444178 · 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_1132_spg2
Mg(NiH3)2 MgH6 MgS H2
2024-02-08 18:09:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444178).
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 agm007444178
data_agm007444178
_cell_length_a 4.11392
_cell_length_b 5.56634
_cell_length_c 4.90223
_cell_angle_alpha 83.88886
_cell_angle_beta 87.13154
_cell_angle_gamma 75.51710
_cell_volume 108.04136
_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
Mg1 Mg 0.82468 0.80535 0.50929 1.00000
Mg2 Mg 0.17532 0.19465 0.49071 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
H1 H 0.33503 0.83181 0.50124 1.00000
H2 H 0.21130 0.70638 0.02148 1.00000
H3 H 0.66667 0.61043 0.86402 1.00000
H4 H 0.66497 0.16819 0.49876 1.00000
H5 H 0.33333 0.38957 0.13598 1.00000
H6 H 0.78870 0.29362 0.97852 1.00000
H7 H 0.81708 0.51513 0.27912 1.00000
H8 H 0.18292 0.48487 0.72088 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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