K6Sb2H18S8O9
Alexandria ALEXAlex-ID: agm003280481 · 空间群: Pc (#7)
基础信息
化学式
K6Sb2H18S8O9
Alex-ID
agm003280481
元素数
5
位点数
86
空间群
Pc (#7)
晶系
monoclinic
体积
1,456.16
ų
晶胞参数 a
7.9451
Å
晶胞参数 b
13.3337
Å
晶胞参数 c
13.7888
Å
α 角
94.54
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
K6Sb2H18S8O9
K
12.00 · 14.0%
Sb
4.00 · 4.7%
H
36.00 · 41.9%
S
16.00 · 18.6%
O
18.00 · 20.9%
能量与稳定性
凸包上方能量
0.0165
eV/atom
形成能
-1.3072
eV/atom
校正后总能量
-414.0491
eV
原始总能量
-390.7926
eV
电子结构
间接带隙
2.1272
eV
直接带隙
2.1272
eV
费米能级态密度
0.0000
总磁矩
0.0003
μB
其他信息
原型 ID
A2B6C8D9E18_2_spg7
分解产物
K3SbS4 H2O
计算时间
2022-05-31 04:24:16.518876
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: agm003280481).
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 agm003280481
data_agm003280481
_cell_length_a 7.94512
_cell_length_b 13.33372
_cell_length_c 13.78877
_cell_angle_alpha 94.54340
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1456.16308
_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 0.80084 0.93829 0.88312 1.00000
K2 K 0.30605 0.06375 0.61012 1.00000
K3 K 0.69395 0.06375 0.11012 1.00000
K4 K 0.19916 0.93829 0.38312 1.00000
K5 K 0.31306 0.80520 0.79383 1.00000
K6 K 0.80780 0.18943 0.69482 1.00000
K7 K 0.19220 0.18943 0.19482 1.00000
K8 K 0.68694 0.80520 0.29383 1.00000
K9 K 0.05415 0.50120 0.69232 1.00000
K10 K 0.57004 0.47986 0.85923 1.00000
K11 K 0.42996 0.47986 0.35923 1.00000
K12 K 0.94585 0.50120 0.19232 1.00000
Sb1 Sb 0.75149 0.76564 0.62650 1.00000
Sb2 Sb 0.24712 0.23798 0.86536 1.00000
Sb3 Sb 0.75288 0.23798 0.36536 1.00000
Sb4 Sb 0.24851 0.76564 0.12650 1.00000
H1 H 0.66776 0.80467 0.08074 1.00000
H2 H 0.17845 0.19649 0.41195 1.00000
H3 H 0.82155 0.19649 0.91195 1.00000
H4 H 0.33224 0.80467 0.58074 1.00000
H5 H 0.55286 0.69276 0.94664 1.00000
H6 H 0.05073 0.30575 0.54287 1.00000
H7 H 0.94927 0.30575 0.04287 1.00000
H8 H 0.44714 0.69276 0.44664 1.00000
H9 H 0.41944 0.94183 0.00042 1.00000
H10 H 0.92724 0.05890 0.48868 1.00000
H11 H 0.07276 0.05890 0.98868 1.00000
H12 H 0.58056 0.94183 0.50042 1.00000
H13 H 0.67024 0.70168 0.85296 1.00000
H14 H 0.16783 0.29416 0.63594 1.00000
H15 H 0.83217 0.29416 0.13594 1.00000
H16 H 0.32976 0.70168 0.35296 1.00000
H17 H 0.67628 0.41388 0.61352 1.00000
H18 H 0.20055 0.59199 0.91172 1.00000
H19 H 0.79945 0.59199 0.41172 1.00000
H20 H 0.32372 0.41388 0.11352 1.00000
H21 H 0.38524 0.00151 0.90896 1.00000
H22 H 0.89351 0.99829 0.57971 1.00000
H23 H 0.10649 0.99829 0.07971 1.00000
H24 H 0.61476 0.00151 0.40896 1.00000
H25 H 0.64336 0.52836 0.63993 1.00000
H26 H 0.16417 0.47588 0.89060 1.00000
H27 H 0.83583 0.47588 0.39060 1.00000
H28 H 0.35664 0.52836 0.13993 1.00000
H29 H 0.85958 0.82060 0.06119 1.00000
H30 H 0.37016 0.18254 0.43216 1.00000
H31 H 0.62984 0.18254 0.93216 1.00000
H32 H 0.14042 0.82060 0.56119 1.00000
H33 H 0.08628 0.59669 0.49210 1.00000
H34 H 0.91372 0.59669 0.99210 1.00000
H35 H 0.07965 0.47935 0.46874 1.00000
H36 H 0.92035 0.47935 0.96874 1.00000
S1 S 0.91963 0.74117 0.48435 1.00000
S2 S 0.41400 0.26795 0.00557 1.00000
S3 S 0.58600 0.26795 0.50557 1.00000
S4 S 0.08037 0.74117 0.98435 1.00000
S5 S 0.90612 0.72366 0.76377 1.00000
S6 S 0.39840 0.28403 0.72900 1.00000
S7 S 0.60160 0.28403 0.22900 1.00000
S8 S 0.09388 0.72366 0.26377 1.00000
S9 S 0.67001 0.93648 0.65563 1.00000
S10 S 0.16199 0.06837 0.83476 1.00000
S11 S 0.83801 0.06837 0.33476 1.00000
S12 S 0.32999 0.93648 0.15563 1.00000
S13 S 0.50250 0.66947 0.60600 1.00000
S14 S 0.99102 0.33249 0.88172 1.00000
S15 S 0.00898 0.33249 0.38172 1.00000
S16 S 0.49750 0.66947 0.10600 1.00000
O1 O 0.75551 0.85757 0.08199 1.00000
O2 O 0.26703 0.14436 0.41128 1.00000
O3 O 0.73297 0.14436 0.91128 1.00000
O4 O 0.24449 0.85757 0.58199 1.00000
O5 O 0.46621 0.95411 0.93560 1.00000
O6 O 0.97574 0.04474 0.55257 1.00000
O7 O 0.02426 0.04474 0.05257 1.00000
O8 O 0.53379 0.95411 0.43560 1.00000
O9 O 0.70764 0.46999 0.66093 1.00000
O10 O 0.23368 0.53166 0.86963 1.00000
O11 O 0.76632 0.53166 0.36963 1.00000
O12 O 0.29236 0.46999 0.16093 1.00000
O13 O 0.55346 0.68956 0.87460 1.00000
O14 O 0.04997 0.30363 0.61443 1.00000
O15 O 0.95003 0.30363 0.11443 1.00000
O16 O 0.44654 0.68956 0.37460 1.00000
O17 O 0.15050 0.53397 0.49916 1.00000
O18 O 0.84950 0.53397 0.99916 1.00000
