CaSnS3
Alexandria ALEXAlex-ID: agm006226512 · 空间群: C2/c (#15)
基础信息
化学式
CaSnS3
Alex-ID
agm006226512
元素数
3
位点数
60
空间群
C2/c (#15)
晶系
monoclinic
体积
1,677.98
ų
晶胞参数 a
9.1137
Å
晶胞参数 b
9.1137
Å
晶胞参数 c
23.7228
Å
α 角
89.07
°
β 角
89.07
°
γ 角
121.56
°
组成
元素组成（原子分数）
组成信息
化学式
CaSnS3
Ca
12.00 · 20.0%
Sn
12.00 · 20.0%
S
36.00 · 60.0%
能量与稳定性
凸包上方能量
0.1244
eV/atom
形成能
-1.3660
eV/atom
校正后总能量
-302.6083
eV
原始总能量
-278.7237
eV
电子结构
间接带隙
1.5890
eV
直接带隙
1.6165
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB
其他信息
原型 ID
ABC3_214_spg2
分解产物
Ca2SnS4 SnS2
计算时间
2024-10-21 03:33:55
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006226512).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006226512
data_agm006226512
_cell_length_a 9.11375
_cell_length_b 9.11375
_cell_length_c 23.72280
_cell_angle_alpha 89.06752
_cell_angle_beta 89.06752
_cell_angle_gamma 121.56416
_cell_volume 1677.97603
_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 0.00000 0.00000 0.50000 1.00000
Ca2 Ca 0.67328 0.33228 0.49435 1.00000
Ca3 Ca 0.32672 0.66772 0.50565 1.00000
Ca4 Ca 0.99123 0.00877 0.25000 1.00000
Ca5 Ca 0.00877 0.99123 0.75000 1.00000
Ca6 Ca 0.66088 0.33912 0.25000 1.00000
Ca7 Ca 0.33912 0.66088 0.75000 1.00000
Ca8 Ca 0.29677 0.70323 0.25000 1.00000
Ca9 Ca 0.70323 0.29677 0.75000 1.00000
Ca10 Ca 0.00000 0.00000 0.00000 1.00000
Ca11 Ca 0.66772 0.32672 0.00565 1.00000
Ca12 Ca 0.33228 0.67328 0.99435 1.00000
Sn1 Sn 0.70659 0.75236 0.37602 1.00000
Sn2 Sn 0.29341 0.24764 0.62398 1.00000
Sn3 Sn 0.36071 0.95471 0.38726 1.00000
Sn4 Sn 0.63929 0.04529 0.61274 1.00000
Sn5 Sn 0.92057 0.30729 0.36281 1.00000
Sn6 Sn 0.07943 0.69271 0.63719 1.00000
Sn7 Sn 0.69271 0.07943 0.13719 1.00000
Sn8 Sn 0.30729 0.92057 0.86281 1.00000
Sn9 Sn 0.24764 0.29341 0.12398 1.00000
Sn10 Sn 0.75236 0.70659 0.87602 1.00000
Sn11 Sn 0.04529 0.63929 0.11274 1.00000
Sn12 Sn 0.95471 0.36071 0.88726 1.00000
S1 S 0.72511 0.66298 0.46847 1.00000
S2 S 0.27489 0.33702 0.53153 1.00000
S3 S 0.30122 0.97648 0.48374 1.00000
S4 S 0.69878 0.02352 0.51626 1.00000
S5 S 0.01143 0.48142 0.44149 1.00000
S6 S 0.98857 0.51858 0.55851 1.00000
S7 S 0.71713 0.66408 0.28341 1.00000
S8 S 0.28287 0.33592 0.71659 1.00000
S9 S 0.16422 0.86589 0.31458 1.00000
S10 S 0.83578 0.13411 0.68542 1.00000
S11 S 0.99863 0.37573 0.26530 1.00000
S12 S 0.00137 0.62427 0.73470 1.00000
S13 S 0.62427 0.00137 0.23470 1.00000
S14 S 0.37573 0.99863 0.76530 1.00000
S15 S 0.33592 0.28287 0.21659 1.00000
S16 S 0.66408 0.71713 0.78341 1.00000
S17 S 0.13411 0.83578 0.18542 1.00000
S18 S 0.86589 0.16422 0.81458 1.00000
S19 S 0.51858 0.98857 0.05851 1.00000
S20 S 0.48142 0.01143 0.94149 1.00000
S21 S 0.33702 0.27489 0.03153 1.00000
S22 S 0.66298 0.72511 0.96847 1.00000
S23 S 0.02352 0.69878 0.01626 1.00000
S24 S 0.97648 0.30122 0.98374 1.00000
S25 S 0.41705 0.71581 0.37805 1.00000
S26 S 0.58295 0.28419 0.62195 1.00000
S27 S 0.95817 0.05777 0.37654 1.00000
S28 S 0.04183 0.94223 0.62346 1.00000
S29 S 0.61692 0.24911 0.36948 1.00000
S30 S 0.38308 0.75089 0.63052 1.00000
S31 S 0.94223 0.04183 0.12346 1.00000
S32 S 0.05777 0.95817 0.87654 1.00000
S33 S 0.75089 0.38308 0.13052 1.00000
S34 S 0.24911 0.61692 0.86948 1.00000
S35 S 0.28419 0.58295 0.12195 1.00000
S36 S 0.71581 0.41705 0.87805 1.00000
