ErMg(ZnH4)2
Alexandria ALEXAlex-ID: agm007181520 · 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_493_spg2
MgH6 ErH3 MgH2 Zn
2025-05-27 08:10:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007181520).
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 agm007181520
data_agm007181520
_cell_length_a 4.94959
_cell_length_b 5.12556
_cell_length_c 5.49938
_cell_angle_alpha 84.64759
_cell_angle_beta 86.33408
_cell_angle_gamma 87.04445
_cell_volume 138.47774
_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
Er1 Er 0.50000 0.00000 0.50000 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.61967 0.49761 0.19934 1.00000
Zn2 Zn 0.38033 0.50239 0.80066 1.00000
H1 H 0.82094 0.22642 0.26443 1.00000
H2 H 0.33975 0.40890 0.35618 1.00000
H3 H 0.17906 0.77358 0.73557 1.00000
H4 H 0.75329 0.07244 0.77302 1.00000
H5 H 0.24671 0.92756 0.22698 1.00000
H6 H 0.23875 0.22781 0.76634 1.00000
H7 H 0.76125 0.77219 0.23366 1.00000
H8 H 0.66025 0.59110 0.64382 1.00000
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