KCo5Se8
Alexandria ALEXAlex-ID: agm006115237 · 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
AB5C8_116_spg12
Co9Se8 CoSe2 KSe
2023-08-11 03:39:40.369656
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006115237).
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 agm006115237
data_agm006115237
_cell_length_a 3.59445
_cell_length_b 8.32532
_cell_length_c 9.34909
_cell_angle_alpha 104.95950
_cell_angle_beta 101.08328
_cell_angle_gamma 90.00000
_cell_volume 264.88447
_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
K1 K 0.49944 0.50031 0.99888 1.00000
Co1 Co 0.29530 0.68261 0.59061 1.00000
Co2 Co 0.70504 0.31670 0.41008 1.00000
Co3 Co 0.34034 0.01628 0.68069 1.00000
Co4 Co 0.65935 0.98372 0.31869 1.00000
Co5 Co 0.00029 0.99938 0.00058 1.00000
Se1 Se 0.23984 0.15306 0.47969 1.00000
Se2 Se 0.76010 0.84713 0.52021 1.00000
Se3 Se 0.17694 0.48091 0.35387 1.00000
Se4 Se 0.82336 0.51888 0.64673 1.00000
Se5 Se 0.08881 0.83583 0.17762 1.00000
Se6 Se 0.91133 0.16350 0.82266 1.00000
Se7 Se 0.42676 0.84979 0.85353 1.00000
Se8 Se 0.57308 0.15190 0.14616 1.00000
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