Cs2KMoSe4
Alexandria ALEXAlex-ID: agm004766059 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
Cs2MoSe4 Cs(MoSe)3 CsKSe K2Se
2023-01-22 02:54:04.129632
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766059).
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 agm004766059
data_agm004766059
_cell_length_a 7.38520
_cell_length_b 8.02553
_cell_length_c 13.74507
_cell_angle_alpha 82.89967
_cell_angle_beta 74.41611
_cell_angle_gamma 62.60601
_cell_volume 696.72773
_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
Cs1 Cs 0.18404 0.00000 0.63192 1.00000
Cs2 Cs 0.81596 0.00000 0.36808 1.00000
Cs3 Cs 0.56596 0.50000 0.86808 1.00000
Cs4 Cs 0.93404 0.50000 0.13192 1.00000
K1 K 0.75000 0.50000 0.50000 1.00000
K2 K 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.25000 0.50000 0.50000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.37114 0.79934 0.10618 1.00000
Se2 Se 0.27666 0.20066 0.89382 1.00000
Se3 Se 0.82952 0.79934 0.89382 1.00000
Se4 Se 0.52268 0.20066 0.10618 1.00000
Se5 Se 0.37886 0.70066 0.39382 1.00000
Se6 Se 0.47334 0.29934 0.60618 1.00000
Se7 Se 0.92048 0.70066 0.60618 1.00000
Se8 Se 0.22732 0.29934 0.39382 1.00000
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