Cr5SnSe8
Alexandria ALEXAlex-ID: agm006114858 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_145_spg8
SnSe Cr2Se3 Sn
2023-08-11 03:13:27.827454
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114858).
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 agm006114858
data_agm006114858
_cell_length_a 3.67224
_cell_length_b 8.97437
_cell_length_c 9.83491
_cell_angle_alpha 104.72989
_cell_angle_beta 100.75990
_cell_angle_gamma 89.99998
_cell_volume 307.57193
_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
Cr1 Cr 0.29807 0.67453 0.59615 1.00000
Cr2 Cr 0.70628 0.32649 0.41256 1.00000
Cr3 Cr 0.34626 0.02999 0.69252 1.00000
Cr4 Cr 0.65761 0.96557 0.31522 1.00000
Cr5 Cr 0.00547 0.00092 0.01094 1.00000
Sn1 Sn 0.45459 0.53290 0.90919 1.00000
Se1 Se 0.23804 0.14480 0.47607 1.00000
Se2 Se 0.76548 0.84376 0.53096 1.00000
Se3 Se 0.17807 0.48960 0.35614 1.00000
Se4 Se 0.83422 0.50257 0.66845 1.00000
Se5 Se 0.08406 0.81213 0.16811 1.00000
Se6 Se 0.92143 0.18141 0.84287 1.00000
Se7 Se 0.43072 0.84254 0.86144 1.00000
Se8 Se 0.57970 0.15279 0.15940 1.00000
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