MgCu2H8Se
Alexandria ALEXAlex-ID: agm007751256 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1265_spg5
CuH4 MgSe
2024-02-08 10:14:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007751256).
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 agm007751256
data_agm007751256
_cell_length_a 3.47334
_cell_length_b 5.06872
_cell_length_c 8.58463
_cell_angle_alpha 100.06803
_cell_angle_beta 96.38843
_cell_angle_gamma 70.29199
_cell_volume 139.86857
_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
Mg1 Mg 0.90751 0.97957 0.98874 1.00000
Cu1 Cu 0.61829 0.49637 0.88093 1.00000
Cu2 Cu 0.20002 0.47214 0.12988 1.00000
H1 H 0.28409 0.36781 0.57662 1.00000
H2 H 0.75398 0.17699 0.80510 1.00000
H3 H 0.44418 0.70106 0.51479 1.00000
H4 H 0.45380 0.82496 0.87553 1.00000
H5 H 0.35917 0.13858 0.10794 1.00000
H6 H 0.11923 0.49256 0.87831 1.00000
H7 H 0.69078 0.47524 0.10576 1.00000
H8 H 0.05435 0.80299 0.17633 1.00000
Se1 Se 0.11461 0.57173 0.46008 1.00000
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