CsPuP2S7
Alexandria ALEXAlex-ID: agm005231978 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_88_spg14
CsPuP2S7
2024-10-09 05:21:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231978).
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 agm005231978
data_agm005231978
_cell_length_a 12.76391
_cell_length_b 9.12806
_cell_length_c 10.46570
_cell_angle_alpha 89.19841
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1219.23661
_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
Cs1 Cs 0.30331 0.13692 0.90625 1.00000
Cs2 Cs 0.80331 0.36308 0.09375 1.00000
Cs3 Cs 0.19669 0.63692 0.90625 1.00000
Cs4 Cs 0.69669 0.86308 0.09375 1.00000
Pu1 Pu 0.86032 0.60718 0.62737 1.00000
Pu2 Pu 0.36032 0.89282 0.37263 1.00000
Pu3 Pu 0.13968 0.39282 0.37263 1.00000
Pu4 Pu 0.63968 0.10718 0.62737 1.00000
P1 P 0.39151 0.52332 0.24923 1.00000
P2 P 0.46736 0.80331 0.67660 1.00000
P3 P 0.53264 0.19669 0.32340 1.00000
P4 P 0.89151 0.97668 0.75077 1.00000
P5 P 0.03264 0.30331 0.67660 1.00000
P6 P 0.10849 0.02332 0.24923 1.00000
P7 P 0.60849 0.47668 0.75077 1.00000
P8 P 0.96736 0.69669 0.32340 1.00000
S1 S 0.17201 0.07452 0.42157 1.00000
S2 S 0.94416 0.32604 0.51548 1.00000
S3 S 0.05584 0.67396 0.48452 1.00000
S4 S 0.68601 0.14842 0.35649 1.00000
S5 S 0.04398 0.07752 0.73532 1.00000
S6 S 0.93644 0.78767 0.83861 1.00000
S7 S 0.81399 0.64842 0.35649 1.00000
S8 S 0.18601 0.35158 0.64351 1.00000
S9 S 0.54398 0.42248 0.26468 1.00000
S10 S 0.44416 0.17396 0.48452 1.00000
S11 S 0.71227 0.61051 0.83640 1.00000
S12 S 0.45602 0.57752 0.73532 1.00000
S13 S 0.43644 0.71233 0.16139 1.00000
S14 S 0.28773 0.38949 0.16360 1.00000
S15 S 0.31399 0.85158 0.64351 1.00000
S16 S 0.97014 0.43139 0.81338 1.00000
S17 S 0.02986 0.56861 0.18662 1.00000
S18 S 0.78773 0.11051 0.83640 1.00000
S19 S 0.55584 0.82604 0.51548 1.00000
S20 S 0.56356 0.28767 0.83861 1.00000
S21 S 0.47014 0.06861 0.18662 1.00000
S22 S 0.32799 0.57452 0.42157 1.00000
S23 S 0.95602 0.92248 0.26468 1.00000
S24 S 0.06356 0.21233 0.16139 1.00000
S25 S 0.52986 0.93139 0.81338 1.00000
S26 S 0.82799 0.92548 0.57843 1.00000
S27 S 0.67201 0.42548 0.57843 1.00000
S28 S 0.21227 0.88949 0.16360 1.00000
