MnCdCu4(SiSe4)2
Alexandria ALEXAlex-ID: agm010355253 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E8_30_spg6
Cu3SiSe4 Mn2CuSe4 CdSe Cu SiSe2
2024-04-10 17:11:53.008166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010355253).
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 agm010355253
data_agm010355253
_cell_length_a 8.03150
_cell_length_b 6.58323
_cell_length_c 6.84672
_cell_angle_alpha 89.99092
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 362.00768
_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 0.50000 0.68967 0.34512 1.00000
Cd1 Cd 0.00000 0.19677 0.64866 1.00000
Cu1 Cu 0.74609 0.69864 0.82671 1.00000
Cu2 Cu 0.25391 0.69864 0.82671 1.00000
Cu3 Cu 0.74218 0.20266 0.17869 1.00000
Cu4 Cu 0.25782 0.20266 0.17869 1.00000
Si1 Si 0.00000 0.69498 0.32417 1.00000
Si2 Si 0.50000 0.18982 0.67474 1.00000
Se1 Se 0.76404 0.56971 0.16371 1.00000
Se2 Se 0.23596 0.56971 0.16371 1.00000
Se3 Se 0.72813 0.06718 0.84469 1.00000
Se4 Se 0.27187 0.06718 0.84469 1.00000
Se5 Se 0.00000 0.04661 0.28815 1.00000
Se6 Se 0.50000 0.54469 0.68644 1.00000
Se7 Se 0.00000 0.60369 0.65196 1.00000
Se8 Se 0.50000 0.07739 0.35311 1.00000
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