K4Ho3MnSe8
Alexandria ALEXAlex-ID: agm004723643 · 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
AB3C4D8_65_spg12
K2MnSe2 KHoSe2 K(MnSe2)4
2023-02-04 05:33:19.470769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004723643).
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 agm004723643
data_agm004723643
_cell_length_a 8.25414
_cell_length_b 9.03074
_cell_length_c 8.25546
_cell_angle_alpha 117.20469
_cell_angle_beta 119.99469
_cell_angle_gamma 90.00000
_cell_volume 452.65280
_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 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
Ho1 Ho 0.50000 0.50000 0.00000 1.00000
Ho2 Ho 0.50000 0.50000 0.50000 1.00000
Ho3 Ho 0.00000 0.50000 0.50000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.22416 0.69685 0.97272 1.00000
Se2 Se 0.22439 0.69703 0.44878 1.00000
Se3 Se 0.26439 0.29318 0.52878 1.00000
Se4 Se 0.74855 0.69685 0.97272 1.00000
Se5 Se 0.25145 0.30315 0.02728 1.00000
Se6 Se 0.73561 0.70682 0.47122 1.00000
Se7 Se 0.77561 0.30297 0.55122 1.00000
Se8 Se 0.77584 0.30315 0.02728 1.00000
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