AcMg2BeH8
Alexandria ALEXAlex-ID: agm095111223 · 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_162_spg2
AcH3 MgH2 Be BeH2
2025-05-27 06:53:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095111223).
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 agm095111223
data_agm095111223
_cell_length_a 4.66725
_cell_length_b 4.46066
_cell_length_c 5.95904
_cell_angle_alpha 89.91856
_cell_angle_beta 110.18419
_cell_angle_gamma 87.34250
_cell_volume 116.29730
_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 0.50000 0.00000 0.50000 1.00000
Mg1 Mg 0.14392 0.49421 0.80274 1.00000
Mg2 Mg 0.85608 0.50579 0.19726 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
H1 H 0.06848 0.04608 0.73520 1.00000
H2 H 0.93152 0.95392 0.26480 1.00000
H3 H 0.19346 0.27635 0.11847 1.00000
H4 H 0.80654 0.72365 0.88153 1.00000
H5 H 0.31308 0.78729 0.08965 1.00000
H6 H 0.68692 0.21271 0.91035 1.00000
H7 H 0.26019 0.50800 0.51796 1.00000
H8 H 0.73981 0.49200 0.48204 1.00000
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