K3CaU3S8
Alexandria ALEXAlex-ID: agm047906036 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D8_88_spg12
U2S3 K2US3 K2Ca(US3)2 CaS
2025-03-13 02:06:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047906036).
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
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# CIF generated by HEAS from Alexandria entry agm047906036
data_agm047906036
_cell_length_a 8.12211
_cell_length_b 8.12211
_cell_length_c 8.84491
_cell_angle_alpha 62.42012
_cell_angle_beta 117.57988
_cell_angle_gamma 119.89562
_cell_volume 427.39951
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.00000 1.00000
K3 K 0.00000 0.50000 0.00000 1.00000
Ca1 Ca 0.50000 0.50000 0.50000 1.00000
U1 U 0.00000 0.00000 0.50000 1.00000
U2 U 0.50000 0.00000 0.50000 1.00000
U3 U 0.00000 0.50000 0.50000 1.00000
S1 S 0.73898 0.26102 0.70026 1.00000
S2 S 0.26102 0.73898 0.29974 1.00000
S3 S 0.23160 0.76840 0.69508 1.00000
S4 S 0.76840 0.23160 0.30492 1.00000
S5 S 0.21847 0.25931 0.69459 1.00000
S6 S 0.78153 0.74069 0.30541 1.00000
S7 S 0.74069 0.78153 0.69459 1.00000
S8 S 0.25931 0.21847 0.30541 1.00000
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