K5In7H12Se13O6
Alexandria ALEXAlex-ID: agm006285239 · 空间群: F-43c (#219)
基础信息
化学式
K5In7H12Se13O6
Alex-ID
agm006285239
元素数
5
位点数
86
空间群
F-43c (#219)
晶系
cubic
体积
1,960.75
ų
晶胞参数 a
14.0498
Å
晶胞参数 b
14.0498
Å
晶胞参数 c
14.0498
Å
α 角
120.03
°
β 角
119.99
°
γ 角
89.98
°
组成
元素组成（原子分数）
组成信息
化学式
K5In7H12Se13O6
K
10.00 · 11.6%
In
14.00 · 16.3%
H
24.00 · 27.9%
Se
26.00 · 30.2%
O
12.00 · 14.0%
能量与稳定性
凸包上方能量
0.0093
eV/atom
形成能
-1.0513
eV/atom
校正后总能量
-368.2137
eV
原始总能量
-359.7862
eV
电子结构
间接带隙
1.7029
eV
直接带隙
1.7029
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
A5B6C7D12E13_0_spg219
分解产物
K3In7Se12 KInSe2 H2O
计算时间
2025-03-13 09:26:43.156073
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: agm006285239).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006285239
data_agm006285239
_cell_length_a 14.04983
_cell_length_b 14.04983
_cell_length_c 14.04983
_cell_angle_alpha 120.03282
_cell_angle_beta 119.99057
_cell_angle_gamma 89.97975
_cell_volume 1960.74555
_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 0.18157 0.39396 0.78925 1.00000
K2 K 0.60471 0.39232 0.21075 1.00000
K3 K 0.60563 0.81672 0.21249 1.00000
K4 K 0.60423 0.39314 0.78751 1.00000
K5 K 0.10423 0.31672 0.21109 1.00000
K6 K 0.10471 0.89396 0.21239 1.00000
K7 K 0.68157 0.89232 0.78761 1.00000
K8 K 0.10563 0.89314 0.78891 1.00000
K9 K 0.49902 0.49902 0.00000 1.00000
K10 K 0.99902 0.99902 0.00000 1.00000
In1 In 0.99889 0.49889 0.50000 1.00000
In2 In 0.99856 0.49934 0.00004 1.00000
In3 In 0.99930 0.99934 0.50078 1.00000
In4 In 0.49930 0.99852 0.99996 1.00000
In5 In 0.49856 0.49852 0.49922 1.00000
In6 In 0.49889 0.99889 0.50000 1.00000
In7 In 0.82975 0.49186 0.66175 1.00000
In8 In 0.82994 0.16802 0.66235 1.00000
In9 In 0.83011 0.16799 0.33825 1.00000
In10 In 0.50568 0.16760 0.33765 1.00000
In11 In 0.00568 0.66802 0.33808 1.00000
In12 In 0.32994 0.66760 0.66192 1.00000
In13 In 0.32975 0.66799 0.33789 1.00000
In14 In 0.33011 0.99186 0.66211 1.00000
H1 H 0.34377 0.68092 0.96003 1.00000
H2 H 0.34351 0.38505 0.06735 1.00000
H3 H 0.34308 0.27615 0.66313 1.00000
H4 H 0.72089 0.38374 0.03997 1.00000
H5 H 0.31770 0.27616 0.93265 1.00000
H6 H 0.61302 0.67995 0.33687 1.00000
H7 H 0.31824 0.65524 0.04328 1.00000
H8 H 0.61314 0.65480 0.93280 1.00000
H9 H 0.72207 0.65450 0.33722 1.00000
H10 H 0.61197 0.27497 0.95672 1.00000
H11 H 0.72200 0.68034 0.06720 1.00000
H12 H 0.31728 0.38485 0.66278 1.00000
H13 H 0.81728 0.15450 0.93243 1.00000
H14 H 0.11197 0.15524 0.33700 1.00000
H15 H 0.22200 0.15480 0.04166 1.00000
H16 H 0.11302 0.77615 0.93307 1.00000
H17 H 0.22089 0.18092 0.33715 1.00000
H18 H 0.81770 0.88505 0.04154 1.00000
H19 H 0.84308 0.17995 0.06693 1.00000
H20 H 0.84377 0.88374 0.66285 1.00000
H21 H 0.84351 0.77616 0.95846 1.00000
H22 H 0.22207 0.88485 0.06757 1.00000
H23 H 0.81824 0.77497 0.66300 1.00000
H24 H 0.11314 0.18034 0.95834 1.00000
Se1 Se 0.03721 0.56412 0.73071 1.00000
Se2 Se 0.03730 0.30705 0.87307 1.00000
Se3 Se 0.03759 0.16522 0.47441 1.00000
Se4 Se 0.83341 0.30650 0.26929 1.00000
Se5 Se 0.43397 0.16423 0.12693 1.00000
Se6 Se 0.69081 0.56318 0.52559 1.00000
Se7 Se 0.43395 0.96021 0.26919 1.00000
Se8 Se 0.69165 0.96039 0.12744 1.00000
Se9 Se 0.83378 0.96059 0.52748 1.00000
Se10 Se 0.69102 0.16476 0.73081 1.00000
Se11 Se 0.83295 0.56422 0.87256 1.00000
Se12 Se 0.43311 0.30630 0.47252 1.00000
Se13 Se 0.93311 0.46059 0.12681 1.00000
Se14 Se 0.19102 0.46021 0.52626 1.00000
Se15 Se 0.33295 0.46039 0.26873 1.00000
Se16 Se 0.19081 0.66522 0.12763 1.00000
Se17 Se 0.33341 0.06412 0.52691 1.00000
Se18 Se 0.93397 0.80705 0.26975 1.00000
Se19 Se 0.53759 0.06318 0.87237 1.00000
Se20 Se 0.53721 0.80650 0.47309 1.00000
Se21 Se 0.53730 0.66423 0.73025 1.00000
Se22 Se 0.33378 0.80630 0.87319 1.00000
Se23 Se 0.93395 0.66476 0.47374 1.00000
Se24 Se 0.19165 0.06422 0.73127 1.00000
Se25 Se 0.74874 0.24874 0.50000 1.00000
Se26 Se 0.24874 0.74874 0.50000 1.00000
O1 O 0.36112 0.63776 0.00146 1.00000
O2 O 0.36081 0.36081 0.00000 1.00000
O3 O 0.36047 0.36085 0.72338 1.00000
O4 O 0.63629 0.35966 0.99854 1.00000
O5 O 0.63747 0.63709 0.27662 1.00000
O6 O 0.63737 0.63737 0.00000 1.00000
O7 O 0.86047 0.13709 0.99962 1.00000
O8 O 0.13629 0.13776 0.27664 1.00000
O9 O 0.13737 0.13737 0.00000 1.00000
O10 O 0.13747 0.86085 0.00038 1.00000
O11 O 0.86081 0.86081 0.00000 1.00000
O12 O 0.86112 0.85966 0.72336 1.00000
