Co(Se3I4)2
Alexandria ALEXAlex-ID: agm071865515 · 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
AB6C8_744_spg2
SeI3 CoSe2 Se
2024-10-05 23:48:51.125083
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071865515).
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 agm071865515
data_agm071865515
_cell_length_a 7.44886
_cell_length_b 8.67419
_cell_length_c 11.38230
_cell_angle_alpha 100.04502
_cell_angle_beta 102.79114
_cell_angle_gamma 89.79116
_cell_volume 705.72889
_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
Co1 Co 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.49602 0.58485 0.69323 1.00000
Se2 Se 0.51639 0.68556 0.40353 1.00000
Se3 Se 0.27776 0.30956 0.38701 1.00000
Se4 Se 0.50398 0.41515 0.30677 1.00000
Se5 Se 0.48361 0.31444 0.59647 1.00000
Se6 Se 0.72224 0.69044 0.61299 1.00000
I1 I 0.90228 0.14092 0.81068 1.00000
I2 I 0.09772 0.85908 0.18932 1.00000
I3 I 0.97947 0.26842 0.14381 1.00000
I4 I 0.20654 0.23097 0.70535 1.00000
I5 I 0.65231 0.90928 0.95648 1.00000
I6 I 0.02053 0.73158 0.85619 1.00000
I7 I 0.79346 0.76903 0.29465 1.00000
I8 I 0.34769 0.09072 0.04352 1.00000
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