Ca2SiS4
Alexandria ALEXAlex-ID: agm005228129 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_33_spg62
Ca2SiS4
2023-05-12 06:38:38.293785
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228129).
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 agm005228129
data_agm005228129
_cell_length_a 6.24123
_cell_length_b 8.22289
_cell_length_c 13.71312
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 703.77014
_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 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.00000 0.50000 0.00000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Ca4 Ca 0.00000 0.00000 0.00000 1.00000
Ca5 Ca 0.01543 0.75000 0.72678 1.00000
Ca6 Ca 0.48457 0.75000 0.22678 1.00000
Ca7 Ca 0.98457 0.25000 0.27322 1.00000
Ca8 Ca 0.51543 0.25000 0.77322 1.00000
Si1 Si 0.59434 0.75000 0.90618 1.00000
Si2 Si 0.90566 0.75000 0.40618 1.00000
Si3 Si 0.40566 0.25000 0.09382 1.00000
Si4 Si 0.09434 0.25000 0.59382 1.00000
S1 S 0.73240 0.95628 0.83304 1.00000
S2 S 0.76760 0.54372 0.33304 1.00000
S3 S 0.26760 0.45628 0.16696 1.00000
S4 S 0.23240 0.04372 0.66696 1.00000
S5 S 0.26760 0.04372 0.16696 1.00000
S6 S 0.23240 0.45628 0.66696 1.00000
S7 S 0.73240 0.54372 0.83304 1.00000
S8 S 0.76760 0.95628 0.33304 1.00000
S9 S 0.25345 0.75000 0.90617 1.00000
S10 S 0.24655 0.75000 0.40617 1.00000
S11 S 0.74655 0.25000 0.09383 1.00000
S12 S 0.75345 0.25000 0.59383 1.00000
S13 S 0.72169 0.75000 0.05231 1.00000
S14 S 0.77831 0.75000 0.55231 1.00000
S15 S 0.27831 0.25000 0.94769 1.00000
S16 S 0.22169 0.25000 0.44769 1.00000
