NaAcS14
Alexandria ALEXAlex-ID: agm005756348 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_96_spg15
NaS9 AcS2 AcS13
2023-07-21 00:52:11.300988
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756348).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005756348
data_agm005756348
_cell_length_a 16.25936
_cell_length_b 13.96047
_cell_length_c 13.96047
_cell_angle_alpha 33.10896
_cell_angle_beta 38.88172
_cell_angle_gamma 38.88172
_cell_volume 1010.02000
_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
Na1 Na 0.25000 0.18969 0.31031 1.00000
Na2 Na 0.75000 0.81031 0.68969 1.00000
Ac1 Ac 0.50000 0.00000 0.50000 1.00000
Ac2 Ac 0.00000 0.00000 0.50000 1.00000
S1 S 0.75440 0.33104 0.24518 1.00000
S2 S 0.24560 0.66896 0.75482 1.00000
S3 S 0.25440 0.74518 0.83104 1.00000
S4 S 0.74560 0.25482 0.16896 1.00000
S5 S 0.19221 0.20511 0.54661 1.00000
S6 S 0.80779 0.79489 0.45339 1.00000
S7 S 0.69221 0.04661 0.70511 1.00000
S8 S 0.30779 0.95339 0.29489 1.00000
S9 S 0.10577 0.00052 0.78861 1.00000
S10 S 0.89423 0.99948 0.21139 1.00000
S11 S 0.60577 0.28861 0.50052 1.00000
S12 S 0.39423 0.71139 0.49948 1.00000
S13 S 0.82407 0.40010 0.39889 1.00000
S14 S 0.54799 0.39375 0.93702 1.00000
S15 S 0.32407 0.89889 0.90010 1.00000
S16 S 0.04799 0.43702 0.89375 1.00000
S17 S 0.17593 0.59990 0.60111 1.00000
S18 S 0.45201 0.60625 0.06298 1.00000
S19 S 0.67593 0.10111 0.09990 1.00000
S20 S 0.95201 0.56298 0.10625 1.00000
S21 S 0.44038 0.04146 0.73050 1.00000
S22 S 0.14138 0.28741 0.04513 1.00000
S23 S 0.94038 0.23050 0.54146 1.00000
S24 S 0.64138 0.54513 0.78741 1.00000
S25 S 0.55962 0.95854 0.26950 1.00000
S26 S 0.85862 0.71259 0.95488 1.00000
S27 S 0.05962 0.76950 0.45854 1.00000
S28 S 0.35862 0.45488 0.21259 1.00000
