K2NpAlS5
Alexandria ALEXAlex-ID: agm005159901 · 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_78_spg36
K2NpS3 NpS3 KAlS2
2023-01-06 14:16:20.881397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159901).
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 agm005159901
data_agm005159901
_cell_length_a 3.96930
_cell_length_b 9.32275
_cell_length_c 14.00980
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.29134
_cell_volume 506.54658
_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 0.87472 0.74944 0.82477 1.00000
K2 K 0.10304 0.20608 0.67572 1.00000
K3 K 0.12528 0.25056 0.32477 1.00000
K4 K 0.89696 0.79392 0.17572 1.00000
Np1 Np 0.79200 0.58400 0.52894 1.00000
Np2 Np 0.20800 0.41600 0.02894 1.00000
Al1 Al 0.56767 0.13534 0.92355 1.00000
Al2 Al 0.43233 0.86466 0.42355 1.00000
S1 S 0.34067 0.68135 0.00859 1.00000
S2 S 0.69391 0.38783 0.89877 1.00000
S3 S 0.50536 0.01072 0.79412 1.00000
S4 S 0.29230 0.58460 0.65035 1.00000
S5 S 0.94140 0.88281 0.51915 1.00000
S6 S 0.65933 0.31865 0.50859 1.00000
S7 S 0.30609 0.61217 0.39877 1.00000
S8 S 0.49464 0.98928 0.29412 1.00000
S9 S 0.70770 0.41540 0.15035 1.00000
S10 S 0.05860 0.11719 0.01915 1.00000
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