CaU3(Se3S)2
Alexandria ALEXAlex-ID: agm071550135 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_643_spg212
USeS USe3 CaSe
2024-09-10 14:09:21.399681
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071550135).
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 agm071550135
data_agm071550135
_cell_length_a 11.55640
_cell_length_b 11.55640
_cell_length_c 11.55640
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1543.36136
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
U1 U 0.12500 0.61950 0.63050 1.00000
U2 U 0.37500 0.38050 0.13050 1.00000
U3 U 0.87500 0.11950 0.86950 1.00000
U4 U 0.62500 0.88050 0.36950 1.00000
U5 U 0.63050 0.12500 0.61950 1.00000
U6 U 0.13050 0.37500 0.38050 1.00000
U7 U 0.86950 0.87500 0.11950 1.00000
U8 U 0.36950 0.62500 0.88050 1.00000
U9 U 0.61950 0.63050 0.12500 1.00000
U10 U 0.38050 0.13050 0.37500 1.00000
U11 U 0.11950 0.86950 0.87500 1.00000
U12 U 0.88050 0.36950 0.62500 1.00000
Se1 Se 0.11575 0.10589 0.86125 1.00000
Se2 Se 0.38425 0.89411 0.36125 1.00000
Se3 Se 0.88425 0.60589 0.63875 1.00000
Se4 Se 0.61575 0.39411 0.13875 1.00000
Se5 Se 0.86125 0.11575 0.10589 1.00000
Se6 Se 0.36125 0.38425 0.89411 1.00000
Se7 Se 0.63875 0.88425 0.60589 1.00000
Se8 Se 0.13875 0.61575 0.39411 1.00000
Se9 Se 0.10589 0.86125 0.11575 1.00000
Se10 Se 0.89411 0.36125 0.38425 1.00000
Se11 Se 0.60589 0.63875 0.88425 1.00000
Se12 Se 0.39411 0.13875 0.61575 1.00000
Se13 Se 0.35589 0.86575 0.88875 1.00000
Se14 Se 0.14411 0.13425 0.38875 1.00000
Se15 Se 0.85589 0.63425 0.11125 1.00000
Se16 Se 0.64411 0.36575 0.61125 1.00000
Se17 Se 0.36575 0.61125 0.64411 1.00000
Se18 Se 0.63425 0.11125 0.85589 1.00000
Se19 Se 0.13425 0.38875 0.14411 1.00000
Se20 Se 0.86575 0.88875 0.35589 1.00000
Se21 Se 0.11125 0.85589 0.63425 1.00000
Se22 Se 0.61125 0.64411 0.36575 1.00000
Se23 Se 0.88875 0.35589 0.86575 1.00000
Se24 Se 0.38875 0.14411 0.13425 1.00000
S1 S 0.36003 0.36003 0.36003 1.00000
S2 S 0.13997 0.63997 0.86003 1.00000
S3 S 0.63997 0.86003 0.13997 1.00000
S4 S 0.86003 0.13997 0.63997 1.00000
S5 S 0.61003 0.11003 0.38997 1.00000
S6 S 0.88997 0.88997 0.88997 1.00000
S7 S 0.11003 0.38997 0.61003 1.00000
S8 S 0.38997 0.61003 0.11003 1.00000
