Ac2Mg2H5
Alexandria ALEXAlex-ID: agm007138299 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1008_spg46
Ac4H9 Ac2Mg17 AcH3
2024-01-27 19:08:11.743122
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007138299).
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 agm007138299
data_agm007138299
_cell_length_a 10.62730
_cell_length_b 10.62730
_cell_length_c 10.62730
_cell_angle_alpha 150.55272
_cell_angle_beta 151.10705
_cell_angle_gamma 41.72633
_cell_volume 284.45051
_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 0.36443 0.86264 0.49821 1.00000
Ac2 Ac 0.63557 0.13736 0.50179 1.00000
Ac3 Ac 0.86443 0.36622 0.50179 1.00000
Ac4 Ac 0.13557 0.63378 0.49821 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.50000 0.50000 0.00000 1.00000
Mg3 Mg 0.75000 0.79990 0.04990 1.00000
Mg4 Mg 0.25000 0.20010 0.95010 1.00000
H1 H 0.68928 0.18928 0.00000 1.00000
H2 H 0.81072 0.81072 0.50000 1.00000
H3 H 0.18928 0.18928 0.50000 1.00000
H4 H 0.31072 0.81072 0.00000 1.00000
H5 H 0.85013 0.84157 0.99144 1.00000
H6 H 0.14987 0.15843 0.00856 1.00000
H7 H 0.35013 0.35869 0.00856 1.00000
H8 H 0.64987 0.64131 0.99144 1.00000
H9 H 0.00000 0.50000 0.00000 1.00000
H10 H 0.50000 0.50000 0.50000 1.00000
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