K2SnS14
Alexandria ALEXAlex-ID: agm018799166 · 空间群: P2_1/c (#14)
基础信息
化学式
K2SnS14
Alex-ID
agm018799166
元素数
3
位点数
68
空间群
P2_1/c (#14)
晶系
monoclinic
体积
2,017.34
ų
晶胞参数 a
7.3973
Å
晶胞参数 b
15.1820
Å
晶胞参数 c
18.1226
Å
α 角
89.99
°
β 角
89.99
°
γ 角
82.39
°
组成
元素组成（原子分数）
组成信息
化学式
K2SnS14
K
8.00 · 11.8%
Sn
4.00 · 5.9%
S
56.00 · 82.4%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8503
eV/atom
校正后总能量
-313.7866
eV
原始总能量
-276.6329
eV
电子结构
间接带隙
1.5347
eV
直接带隙
1.5664
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C14_8_spg14
分解产物
K2SnS14
计算时间
2024-12-21 02:22:48.476039
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: agm018799166).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm018799166
data_agm018799166
_cell_length_a 7.39730
_cell_length_b 15.18197
_cell_length_c 18.12259
_cell_angle_alpha 89.98937
_cell_angle_beta 89.98507
_cell_angle_gamma 82.38997
_cell_volume 2017.34222
_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
K1 K 0.97924 0.49560 0.22573 1.00000
K2 K 0.52012 0.00438 0.72569 1.00000
K3 K 0.02126 0.50409 0.77447 1.00000
K4 K 0.47978 0.99547 0.27411 1.00000
K5 K 0.24511 0.81685 0.05390 1.00000
K6 K 0.25433 0.68325 0.55421 1.00000
K7 K 0.75510 0.18324 0.94593 1.00000
K8 K 0.74594 0.31670 0.44593 1.00000
Sn1 Sn 0.93284 0.15714 0.18247 1.00000
Sn2 Sn 0.56776 0.34291 0.68256 1.00000
Sn3 Sn 0.06706 0.84285 0.81743 1.00000
Sn4 Sn 0.43231 0.65702 0.31755 1.00000
S1 S 0.73286 0.31176 0.19411 1.00000
S2 S 0.76773 0.18825 0.69405 1.00000
S3 S 0.26697 0.68821 0.80591 1.00000
S4 S 0.23238 0.81165 0.30592 1.00000
S5 S 0.63186 0.35351 0.09342 1.00000
S6 S 0.86834 0.14646 0.59331 1.00000
S7 S 0.36796 0.64670 0.90665 1.00000
S8 S 0.13171 0.85353 0.40663 1.00000
S9 S 0.79634 0.44129 0.05115 1.00000
S10 S 0.70338 0.05888 0.55111 1.00000
S11 S 0.20350 0.55899 0.94906 1.00000
S12 S 0.29671 0.94111 0.44879 1.00000
S13 S 0.99026 0.36836 0.98316 1.00000
S14 S 0.50963 0.13198 0.48316 1.00000
S15 S 0.00942 0.63199 0.01694 1.00000
S16 S 0.49050 0.86804 0.51674 1.00000
S17 S 0.18175 0.29728 0.05067 1.00000
S18 S 0.31832 0.20312 0.55073 1.00000
S19 S 0.81799 0.70293 0.94931 1.00000
S20 S 0.68178 0.79684 0.44920 1.00000
S21 S 0.11328 0.17184 0.05965 1.00000
S22 S 0.38723 0.32846 0.55976 1.00000
S23 S 0.88650 0.82835 0.94023 1.00000
S24 S 0.61289 0.67147 0.44032 1.00000
S25 S 0.63527 0.10346 0.12367 1.00000
S26 S 0.86548 0.39662 0.62387 1.00000
S27 S 0.36464 0.89658 0.87613 1.00000
S28 S 0.13464 0.60329 0.37623 1.00000
S29 S 0.72539 0.97842 0.08260 1.00000
S30 S 0.77576 0.52185 0.58309 1.00000
S31 S 0.27460 0.02173 0.91702 1.00000
S32 S 0.22457 0.47815 0.41715 1.00000
S33 S 0.88690 0.91909 0.16728 1.00000
S34 S 0.61389 0.58093 0.66777 1.00000
S35 S 0.11282 0.08087 0.83234 1.00000
S36 S 0.38648 0.41897 0.33250 1.00000
S37 S 0.10128 0.99315 0.16806 1.00000
S38 S 0.39943 0.50692 0.66817 1.00000
S39 S 0.89849 0.00678 0.83181 1.00000
S40 S 0.60082 0.49304 0.33198 1.00000
S41 S 0.78619 0.14103 0.31441 1.00000
S42 S 0.71411 0.35893 0.81450 1.00000
S43 S 0.21377 0.85885 0.68551 1.00000
S44 S 0.28576 0.64108 0.18565 1.00000
S45 S 0.01208 0.11878 0.38171 1.00000
S46 S 0.48815 0.38100 0.88182 1.00000
S47 S 0.98788 0.88112 0.61821 1.00000
S48 S 0.51161 0.61917 0.11825 1.00000
S49 S 0.15405 0.22320 0.35446 1.00000
S50 S 0.34654 0.27649 0.85452 1.00000
S51 S 0.84585 0.77672 0.64549 1.00000
S52 S 0.65339 0.72356 0.14572 1.00000
S53 S 0.23127 0.19859 0.24672 1.00000
S54 S 0.26941 0.30115 0.74679 1.00000
S55 S 0.76862 0.80136 0.75322 1.00000
S56 S 0.73076 0.69862 0.25338 1.00000
