Cs3Sc7Se12
Alexandria ALEXAlex-ID: agm008201056 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B7C12_6_spg31
CsScSe2 CsSc5Se8
2025-02-03 05:15:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008201056).
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 agm008201056
data_agm008201056
_cell_length_a 3.95934
_cell_length_b 11.86201
_cell_length_c 26.37864
_cell_angle_alpha 90.00082
_cell_angle_beta 90.00525
_cell_angle_gamma 90.00150
_cell_volume 1238.89286
_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 0.49996 0.51057 0.88064 1.00000
Cs2 Cs 0.49989 0.99011 0.12258 1.00000
Cs3 Cs 0.99976 0.01033 0.62221 1.00000
Cs4 Cs 0.00021 0.48998 0.38028 1.00000
Cs5 Cs 0.50011 0.25091 0.50101 1.00000
Cs6 Cs 0.99994 0.75108 0.00180 1.00000
Sc1 Sc 0.50015 0.63704 0.19393 1.00000
Sc2 Sc 0.49983 0.86322 0.80878 1.00000
Sc3 Sc 0.00015 0.13687 0.30895 1.00000
Sc4 Sc 0.99990 0.36304 0.69416 1.00000
Sc5 Sc 0.00003 0.74948 0.50139 1.00000
Sc6 Sc 0.49990 0.24985 0.00152 1.00000
Sc7 Sc 0.50001 0.54912 0.59296 1.00000
Sc8 Sc 0.50015 0.95018 0.41000 1.00000
Sc9 Sc 0.99985 0.04939 0.90999 1.00000
Sc10 Sc 0.00006 0.45042 0.09293 1.00000
Sc11 Sc 0.50006 0.29953 0.20775 1.00000
Sc12 Sc 0.49991 0.20085 0.79538 1.00000
Sc13 Sc 0.00022 0.79946 0.29518 1.00000
Sc14 Sc 0.99983 0.70074 0.70760 1.00000
Se1 Se 0.49991 0.53373 0.69946 1.00000
Se2 Se 0.50017 0.96631 0.30345 1.00000
Se3 Se 0.99988 0.03385 0.80349 1.00000
Se4 Se 0.00009 0.46640 0.19947 1.00000
Se5 Se 0.50013 0.28905 0.30974 1.00000
Se6 Se 0.49990 0.21088 0.69344 1.00000
Se7 Se 0.00014 0.78919 0.19319 1.00000
Se8 Se 0.99984 0.71105 0.80955 1.00000
Se9 Se 0.50002 0.58858 0.49247 1.00000
Se10 Se 0.50005 0.91024 0.51036 1.00000
Se11 Se 0.99988 0.08896 0.01046 1.00000
Se12 Se 0.99993 0.41061 0.99255 1.00000
Se13 Se 0.50006 0.60930 0.09249 1.00000
Se14 Se 0.49986 0.89047 0.91031 1.00000
Se15 Se 0.00015 0.10904 0.41041 1.00000
Se16 Se 0.00001 0.39016 0.59264 1.00000
Se17 Se 0.50020 0.64894 0.29525 1.00000
Se18 Se 0.49984 0.85134 0.70743 1.00000
Se19 Se 0.00005 0.14896 0.20763 1.00000
Se20 Se 0.99992 0.35142 0.79551 1.00000
Se21 Se 0.50004 0.29319 0.10325 1.00000
Se22 Se 0.49987 0.20675 0.89984 1.00000
Se23 Se 0.00014 0.79294 0.39967 1.00000
Se24 Se 0.00000 0.70646 0.60309 1.00000
