ErMgH5
Alexandria ALEXAlex-ID: agm007354786 · 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
ABC5_31_spg15
ErH3 MgH2
2024-08-07 20:50:05.412387
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354786).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007354786
data_agm007354786
_cell_length_a 7.13882
_cell_length_b 7.13882
_cell_length_c 4.68099
_cell_angle_alpha 88.89335
_cell_angle_beta 88.89335
_cell_angle_gamma 148.66851
_cell_volume 123.72864
_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 0.67259 0.32741 0.75000 1.00000
Er2 Er 0.32741 0.67259 0.25000 1.00000
Mg1 Mg 0.93096 0.06904 0.75000 1.00000
Mg2 Mg 0.06904 0.93096 0.25000 1.00000
H1 H 0.79743 0.70832 0.61501 1.00000
H2 H 0.79297 0.18347 0.48877 1.00000
H3 H 0.63454 0.36546 0.25000 1.00000
H4 H 0.81653 0.20703 0.01123 1.00000
H5 H 0.70832 0.79743 0.11501 1.00000
H6 H 0.29168 0.20257 0.88499 1.00000
H7 H 0.18347 0.79297 0.98877 1.00000
H8 H 0.36546 0.63454 0.75000 1.00000
H9 H 0.20703 0.81653 0.51123 1.00000
H10 H 0.20257 0.29168 0.38499 1.00000
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