MnCd2H8Se
Alexandria ALEXAlex-ID: agm007262192 · 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_381_spg2
MnH2 CdH4 Cd(H4Se)2 CdSe
2024-02-08 19:17:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007262192).
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 agm007262192
data_agm007262192
_cell_length_a 4.15236
_cell_length_b 5.59212
_cell_length_c 7.17361
_cell_angle_alpha 118.92875
_cell_angle_beta 93.31960
_cell_angle_gamma 88.45210
_cell_volume 145.54526
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.49530 0.23317 0.31290 1.00000
Cd2 Cd 0.50470 0.76683 0.68710 1.00000
H1 H 0.03974 0.79771 0.74075 1.00000
H2 H 0.70848 0.79247 0.98763 1.00000
H3 H 0.21918 0.83477 0.10822 1.00000
H4 H 0.96026 0.20229 0.25925 1.00000
H5 H 0.29152 0.20753 0.01237 1.00000
H6 H 0.78082 0.16523 0.89178 1.00000
H7 H 0.49949 0.67315 0.40667 1.00000
H8 H 0.50051 0.32685 0.59333 1.00000
Se1 Se 0.00000 0.50000 0.00000 1.00000
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