K3Nb2S11
Alexandria ALEXAlex-ID: agm005290020 · 空间群: C2/c (#15)
基础信息
化学式
K3Nb2S11
Alex-ID
agm005290020
元素数
3
位点数
64
空间群
C2/c (#15)
晶系
monoclinic
体积
1,825.32
ų
晶胞参数 a
18.5769
Å
晶胞参数 b
18.5769
Å
晶胞参数 c
12.6435
Å
α 角
78.79
°
β 角
78.79
°
γ 角
25.27
°
组成
元素组成（原子分数）
组成信息
化学式
K3Nb2S11
K
12.00 · 18.8%
Nb
8.00 · 12.5%
S
44.00 · 68.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.2939
eV/atom
校正后总能量
-358.1989
eV
原始总能量
-329.0066
eV
电子结构
间接带隙
1.4323
eV
直接带隙
1.4550
eV
费米能级态密度
-0.0014
总磁矩
0.0000
μB
其他信息
原型 ID
A2B3C11_12_spg15
分解产物
K3Nb2S11
计算时间
2023-04-20 07:37:53.651246
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: agm005290020).
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 agm005290020
data_agm005290020
_cell_length_a 18.57694
_cell_length_b 18.57694
_cell_length_c 12.64352
_cell_angle_alpha 78.79380
_cell_angle_beta 78.79380
_cell_angle_gamma 25.27003
_cell_volume 1825.31783
_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 0.84941 0.39335 0.67056 1.00000
K2 K 0.15059 0.60665 0.32944 1.00000
K3 K 0.60665 0.15059 0.82944 1.00000
K4 K 0.55727 0.85963 0.74170 1.00000
K5 K 0.14037 0.44273 0.75830 1.00000
K6 K 0.80736 0.12642 0.10269 1.00000
K7 K 0.44273 0.14037 0.25830 1.00000
K8 K 0.19264 0.87358 0.89731 1.00000
K9 K 0.85963 0.55727 0.24170 1.00000
K10 K 0.12642 0.80736 0.60269 1.00000
K11 K 0.87358 0.19264 0.39731 1.00000
K12 K 0.39335 0.84941 0.17056 1.00000
Nb1 Nb 0.10962 0.72523 0.93112 1.00000
Nb2 Nb 0.03907 0.60339 0.08269 1.00000
Nb3 Nb 0.27477 0.89038 0.56888 1.00000
Nb4 Nb 0.72523 0.10962 0.43112 1.00000
Nb5 Nb 0.60339 0.03907 0.58269 1.00000
Nb6 Nb 0.96093 0.39661 0.91731 1.00000
Nb7 Nb 0.89038 0.27477 0.06888 1.00000
Nb8 Nb 0.39661 0.96093 0.41731 1.00000
S1 S 0.25099 0.08305 0.94729 1.00000
S2 S 0.22987 0.66533 0.08141 1.00000
S3 S 0.57659 0.68814 0.44517 1.00000
S4 S 0.97649 0.92999 0.35941 1.00000
S5 S 0.74901 0.91695 0.05271 1.00000
S6 S 0.09213 0.37672 0.99565 1.00000
S7 S 0.68814 0.57659 0.94517 1.00000
S8 S 0.69184 0.67326 0.99748 1.00000
S9 S 0.62061 0.45431 0.06061 1.00000
S10 S 0.08003 0.16434 0.90542 1.00000
S11 S 0.91695 0.74901 0.55271 1.00000
S12 S 0.99116 0.28779 0.14300 1.00000
S13 S 0.77496 0.43087 0.22134 1.00000
S14 S 0.44777 0.96197 0.24170 1.00000
S15 S 0.37939 0.54569 0.93939 1.00000
S16 S 0.28779 0.99116 0.64300 1.00000
S17 S 0.16434 0.08003 0.40542 1.00000
S18 S 0.66533 0.22987 0.58141 1.00000
S19 S 0.22504 0.56913 0.77866 1.00000
S20 S 0.56913 0.22504 0.27866 1.00000
S21 S 0.42341 0.31186 0.55483 1.00000
S22 S 0.08305 0.25099 0.44729 1.00000
S23 S 0.83566 0.91997 0.59458 1.00000
S24 S 0.90787 0.62328 0.00435 1.00000
S25 S 0.71221 0.00884 0.35700 1.00000
S26 S 0.07001 0.02351 0.14059 1.00000
S27 S 0.77013 0.33467 0.91859 1.00000
S28 S 0.43087 0.77496 0.72134 1.00000
S29 S 0.45431 0.62061 0.56061 1.00000
S30 S 0.33467 0.77013 0.41859 1.00000
S31 S 0.92999 0.97649 0.85941 1.00000
S32 S 0.37672 0.09213 0.49565 1.00000
S33 S 0.31186 0.42341 0.05483 1.00000
S34 S 0.30816 0.32674 0.00252 1.00000
S35 S 0.00884 0.71221 0.85700 1.00000
S36 S 0.67326 0.69184 0.49748 1.00000
S37 S 0.02351 0.07001 0.64059 1.00000
S38 S 0.55223 0.03803 0.75830 1.00000
S39 S 0.62328 0.90787 0.50435 1.00000
S40 S 0.54569 0.37939 0.43939 1.00000
S41 S 0.91997 0.83566 0.09458 1.00000
S42 S 0.32674 0.30816 0.50252 1.00000
S43 S 0.96197 0.44777 0.74170 1.00000
S44 S 0.03803 0.55223 0.25830 1.00000
