Co2TeSe3
Alexandria ALEXAlex-ID: agm005697788 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1453_spg12
CoTe2 CoSe2
2023-08-17 09:21:37.768410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697788).
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 agm005697788
data_agm005697788
_cell_length_a 3.57192
_cell_length_b 6.40566
_cell_length_c 10.87622
_cell_angle_alpha 86.60893
_cell_angle_beta 80.54869
_cell_angle_gamma 73.81204
_cell_volume 235.71945
_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 0.24937 0.61407 0.88719 1.00000
Co2 Co 0.75063 0.38593 0.11281 1.00000
Co3 Co 0.75916 0.86491 0.61676 1.00000
Co4 Co 0.24084 0.13509 0.38324 1.00000
Te1 Te 0.88433 0.50095 0.73039 1.00000
Te2 Te 0.11567 0.49905 0.26961 1.00000
Se1 Se 0.15066 0.94092 0.75776 1.00000
Se2 Se 0.84934 0.05908 0.24224 1.00000
Se3 Se 0.37190 0.27004 0.98617 1.00000
Se4 Se 0.62810 0.72996 0.01383 1.00000
Se5 Se 0.63105 0.21658 0.52132 1.00000
Se6 Se 0.36895 0.78342 0.47868 1.00000
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