Al2NiHgH6
Alexandria ALEXAlex-ID: agm007704331 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_621_spg15
Al4Ni3 AlH3 HgH4
2024-02-09 12:47:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007704331).
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 agm007704331
data_agm007704331
_cell_length_a 6.92373
_cell_length_b 6.92373
_cell_length_c 4.57950
_cell_angle_alpha 87.91291
_cell_angle_beta 87.91291
_cell_angle_gamma 76.78679
_cell_volume 213.48964
_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
Al1 Al 0.80829 0.58329 0.95910 1.00000
Al2 Al 0.41671 0.19171 0.54090 1.00000
Al3 Al 0.19171 0.41671 0.04090 1.00000
Al4 Al 0.58329 0.80829 0.45910 1.00000
Ni1 Ni 0.45388 0.54612 0.25000 1.00000
Ni2 Ni 0.54612 0.45388 0.75000 1.00000
Hg1 Hg 0.13298 0.86702 0.25000 1.00000
Hg2 Hg 0.86702 0.13298 0.75000 1.00000
H1 H 0.58238 0.03860 0.29222 1.00000
H2 H 0.96140 0.41762 0.20778 1.00000
H3 H 0.41762 0.96140 0.70778 1.00000
H4 H 0.03860 0.58238 0.79222 1.00000
H5 H 0.80036 0.75792 0.20738 1.00000
H6 H 0.24208 0.19964 0.29262 1.00000
H7 H 0.19964 0.24208 0.79262 1.00000
H8 H 0.75792 0.80036 0.70738 1.00000
H9 H 0.65892 0.48544 0.44545 1.00000
H10 H 0.51456 0.34108 0.05455 1.00000
H11 H 0.34108 0.51456 0.55455 1.00000
H12 H 0.48544 0.65892 0.94545 1.00000
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