Cs2Re3CS5N
Alexandria ALEXAlex-ID: agm011193752 · 空间群: Pmna (#53)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3E5_5_spg53
Cs2Re3CS5N
2024-07-21 06:52:31.802654
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011193752).
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 agm011193752
data_agm011193752
_cell_length_a 10.24116
_cell_length_b 10.61603
_cell_length_c 11.72437
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1274.67943
_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 0.00819 0.25000 0.25000 1.00000
Cs2 Cs 0.00819 0.25000 0.75000 1.00000
Cs3 Cs 0.26086 0.54886 0.00000 1.00000
Cs4 Cs 0.26086 0.95114 0.50000 1.00000
Cs5 Cs 0.73914 0.04886 0.50000 1.00000
Cs6 Cs 0.73914 0.45114 0.00000 1.00000
Cs7 Cs 0.99181 0.75000 0.25000 1.00000
Cs8 Cs 0.99181 0.75000 0.75000 1.00000
Re1 Re 0.34552 0.09173 0.00000 1.00000
Re2 Re 0.34552 0.40827 0.50000 1.00000
Re3 Re 0.43213 0.60729 0.38691 1.00000
Re4 Re 0.43213 0.60729 0.61309 1.00000
Re5 Re 0.43213 0.89271 0.11309 1.00000
Re6 Re 0.43213 0.89271 0.88691 1.00000
Re7 Re 0.56787 0.10729 0.11309 1.00000
Re8 Re 0.56787 0.10729 0.88691 1.00000
Re9 Re 0.56787 0.39271 0.38691 1.00000
Re10 Re 0.56787 0.39271 0.61309 1.00000
Re11 Re 0.65448 0.59173 0.50000 1.00000
Re12 Re 0.65448 0.90827 0.00000 1.00000
C1 C 0.18184 0.28980 0.50000 1.00000
C2 C 0.18184 0.21020 0.00000 1.00000
C3 C 0.81816 0.71020 0.50000 1.00000
C4 C 0.81816 0.78980 0.00000 1.00000
S1 S 0.23135 0.60749 0.50000 1.00000
S2 S 0.23135 0.89251 0.00000 1.00000
S3 S 0.32379 0.75000 0.25000 1.00000
S4 S 0.32379 0.75000 0.75000 1.00000
S5 S 0.35795 0.08421 0.79315 1.00000
S6 S 0.35795 0.41579 0.70685 1.00000
S7 S 0.35795 0.08421 0.20685 1.00000
S8 S 0.35795 0.41579 0.29315 1.00000
S9 S 0.47674 0.22174 0.50000 1.00000
S10 S 0.47674 0.27826 0.00000 1.00000
S11 S 0.52326 0.72174 0.00000 1.00000
S12 S 0.52326 0.77826 0.50000 1.00000
S13 S 0.64205 0.58421 0.29315 1.00000
S14 S 0.64205 0.58421 0.70685 1.00000
S15 S 0.64205 0.91579 0.79315 1.00000
S16 S 0.64205 0.91579 0.20685 1.00000
S17 S 0.67621 0.25000 0.25000 1.00000
S18 S 0.67621 0.25000 0.75000 1.00000
S19 S 0.76865 0.10749 0.00000 1.00000
S20 S 0.76865 0.39251 0.50000 1.00000
N1 N 0.09734 0.28628 0.00000 1.00000
N2 N 0.09734 0.21372 0.50000 1.00000
N3 N 0.90266 0.71372 0.00000 1.00000
N4 N 0.90266 0.78628 0.50000 1.00000
