CsMgS14
Alexandria ALEXAlex-ID: agm005757003 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_86_spg74
MgS2 MgS18 CsS10
2023-07-23 16:43:38.688066
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757003).
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 agm005757003
data_agm005757003
_cell_length_a 10.76625
_cell_length_b 10.76625
_cell_length_c 10.76625
_cell_angle_alpha 108.42366
_cell_angle_beta 102.96118
_cell_angle_gamma 117.36570
_cell_volume 944.93640
_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 0.65687 0.25000 0.40687 1.00000
Cs2 Cs 0.34313 0.75000 0.59313 1.00000
Mg1 Mg 0.00000 0.50000 0.00000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
S1 S 0.72388 0.83499 0.88889 1.00000
S2 S 0.27612 0.16501 0.11111 1.00000
S3 S 0.44610 0.33499 0.11111 1.00000
S4 S 0.55390 0.66501 0.88889 1.00000
S5 S 0.06852 0.41577 0.65275 1.00000
S6 S 0.93148 0.58423 0.34725 1.00000
S7 S 0.26301 0.91577 0.34725 1.00000
S8 S 0.73699 0.08423 0.65275 1.00000
S9 S 0.25494 0.33534 0.91960 1.00000
S10 S 0.74506 0.66466 0.08040 1.00000
S11 S 0.91574 0.83534 0.08040 1.00000
S12 S 0.08426 0.16466 0.91960 1.00000
S13 S 0.76824 0.18331 0.06931 1.00000
S14 S 0.23176 0.30107 0.41507 1.00000
S15 S 0.61400 0.68331 0.41507 1.00000
S16 S 0.38600 0.80107 0.06931 1.00000
S17 S 0.23176 0.81669 0.93069 1.00000
S18 S 0.76824 0.69893 0.58493 1.00000
S19 S 0.38600 0.31669 0.58493 1.00000
S20 S 0.61400 0.19893 0.93069 1.00000
S21 S 0.28169 0.72515 0.19377 1.00000
S22 S 0.71831 0.91208 0.44346 1.00000
S23 S 0.03138 0.22515 0.44346 1.00000
S24 S 0.96862 0.41208 0.19377 1.00000
S25 S 0.71831 0.27485 0.80623 1.00000
S26 S 0.28169 0.08792 0.55654 1.00000
S27 S 0.96862 0.77485 0.55654 1.00000
S28 S 0.03138 0.58792 0.80623 1.00000
