K2NpAsS5
Alexandria ALEXAlex-ID: agm005159293 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_224_spg36
K2NpS3 KAsS2 NpS3
2023-01-19 13:53:29.386942
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159293).
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 agm005159293
data_agm005159293
_cell_length_a 4.16827
_cell_length_b 9.15798
_cell_length_c 14.07851
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.15438
_cell_volume 523.31616
_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 0.86296 0.72593 0.81501 1.00000
K2 K 0.10230 0.20460 0.65918 1.00000
K3 K 0.13704 0.27407 0.31501 1.00000
K4 K 0.89770 0.79540 0.15918 1.00000
Np1 Np 0.79328 0.58656 0.53435 1.00000
Np2 Np 0.20672 0.41344 0.03435 1.00000
As1 As 0.54887 0.09774 0.92901 1.00000
As2 As 0.45113 0.90226 0.42901 1.00000
S1 S 0.34102 0.68203 0.99413 1.00000
S2 S 0.67923 0.35847 0.90871 1.00000
S3 S 0.50460 0.00920 0.78450 1.00000
S4 S 0.28359 0.56718 0.65138 1.00000
S5 S 0.93657 0.87314 0.54771 1.00000
S6 S 0.65898 0.31797 0.49413 1.00000
S7 S 0.32077 0.64153 0.40871 1.00000
S8 S 0.49540 0.99080 0.28450 1.00000
S9 S 0.71641 0.43282 0.15138 1.00000
S10 S 0.06343 0.12686 0.04771 1.00000
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