K5Er3Se8
Alexandria ALEXAlex-ID: agm009352395 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C8_3_spg166
KErSe2 KSe
2024-03-06 12:36:48.422833
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009352395).
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 agm009352395
data_agm009352395
_cell_length_a 9.17984
_cell_length_b 9.17984
_cell_length_c 9.17984
_cell_angle_alpha 55.48840
_cell_angle_beta 55.48840
_cell_angle_gamma 55.48840
_cell_volume 489.70176
_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 0.50000 0.00000 0.50000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.50000 0.50000 0.00000 1.00000
K5 K 0.50000 0.50000 0.50000 1.00000
Er1 Er 0.00000 0.00000 0.50000 1.00000
Er2 Er 0.50000 0.00000 0.00000 1.00000
Er3 Er 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.79447 0.24905 0.24905 1.00000
Se2 Se 0.24905 0.79447 0.24905 1.00000
Se3 Se 0.24905 0.24905 0.79447 1.00000
Se4 Se 0.76523 0.76523 0.76523 1.00000
Se5 Se 0.20553 0.75095 0.75095 1.00000
Se6 Se 0.75095 0.20553 0.75095 1.00000
Se7 Se 0.75095 0.75095 0.20553 1.00000
Se8 Se 0.23477 0.23477 0.23477 1.00000
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