K4Y3MnTe8
Alexandria ALEXAlex-ID: agm004719085 · 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
KYTe2 K2MnTe2 MnTe2
2023-02-04 10:01:23.187621
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004719085).
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 agm004719085
data_agm004719085
_cell_length_a 8.85937
_cell_length_b 9.69769
_cell_length_c 8.86002
_cell_angle_alpha 117.17995
_cell_angle_beta 119.99758
_cell_angle_gamma 90.00000
_cell_volume 560.09035
_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
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.50000 0.50000 0.50000 1.00000
Y3 Y 0.00000 0.50000 0.50000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Te1 Te 0.22460 0.69973 0.97515 1.00000
Te2 Te 0.22472 0.69982 0.44944 1.00000
Te3 Te 0.26279 0.28840 0.52559 1.00000
Te4 Te 0.75055 0.69973 0.97515 1.00000
Te5 Te 0.24945 0.30027 0.02485 1.00000
Te6 Te 0.73721 0.71160 0.47441 1.00000
Te7 Te 0.77528 0.30018 0.55056 1.00000
Te8 Te 0.77540 0.30027 0.02485 1.00000
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