CaU2S5
Alexandria ALEXAlex-ID: agm005259140 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_36_spg62
US2 CaS
2024-10-08 17:44:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259140).
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 agm005259140
data_agm005259140
_cell_length_a 7.31509
_cell_length_b 7.79423
_cell_length_c 11.90662
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 678.86159
_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
Ca1 Ca 0.57523 0.75000 0.50670 1.00000
Ca2 Ca 0.42477 0.25000 0.49330 1.00000
Ca3 Ca 0.07523 0.25000 0.99330 1.00000
Ca4 Ca 0.92477 0.75000 0.00670 1.00000
U1 U 0.50426 0.49916 0.81826 1.00000
U2 U 0.49574 0.50084 0.18174 1.00000
U3 U 0.00426 0.50084 0.68174 1.00000
U4 U 0.49574 0.99916 0.18174 1.00000
U5 U 0.99574 0.49916 0.31826 1.00000
U6 U 0.50426 0.00084 0.81826 1.00000
U7 U 0.99574 0.00084 0.31826 1.00000
U8 U 0.00426 0.99916 0.68174 1.00000
S1 S 0.78818 0.75000 0.78620 1.00000
S2 S 0.21182 0.25000 0.21380 1.00000
S3 S 0.28818 0.25000 0.71380 1.00000
S4 S 0.71182 0.75000 0.28620 1.00000
S5 S 0.31801 0.75000 0.68601 1.00000
S6 S 0.68199 0.25000 0.31399 1.00000
S7 S 0.81801 0.25000 0.81399 1.00000
S8 S 0.18199 0.75000 0.18601 1.00000
S9 S 0.97573 0.75000 0.50308 1.00000
S10 S 0.02427 0.25000 0.49692 1.00000
S11 S 0.47573 0.25000 0.99692 1.00000
S12 S 0.52427 0.75000 0.00308 1.00000
S13 S 0.66070 0.04258 0.61370 1.00000
S14 S 0.33930 0.95742 0.38630 1.00000
S15 S 0.16071 0.95742 0.88630 1.00000
S16 S 0.33930 0.54258 0.38630 1.00000
S17 S 0.83929 0.04258 0.11370 1.00000
S18 S 0.66070 0.45742 0.61370 1.00000
S19 S 0.83929 0.45742 0.11370 1.00000
S20 S 0.16071 0.54258 0.88630 1.00000
