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AgH20S6N5O9

Alexandria ALEX

Alex-ID: agm006233607 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
AgH20S6N5O9
Alex-ID
agm006233607
元素数
5
位点数
164
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,865.91
ų
晶胞参数 a
11.0633
Å
晶胞参数 b
10.3697
Å
晶胞参数 c
16.3025
Å
α 角
86.09
°
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
AgH20S6N5O9
Ag
4.00 · 2.4%
H
80.00 · 48.8%
S
24.00 · 14.6%
N
20.00 · 12.2%
O
36.00 · 22.0%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-1.0724
eV/atom
校正后总能量
-883.0606
eV
原始总能量
-841.8551
eV

电子结构

间接带隙
3.1421
eV
直接带隙
3.1421
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6D9E20_0_spg14

分解产物

H8S(NO2)2 AgS2 AgS9 H8S5N2

计算时间

2024-11-08 12:49:03

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: agm006233607).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006233607
data_agm006233607
_cell_length_a     11.06325
_cell_length_b     10.36972
_cell_length_c     16.30250
_cell_angle_alpha  86.08725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1865.90879
_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
  Ag1 Ag 0.93178 0.84017 0.54766 1.00000
  Ag2 Ag 0.43178 0.15983 0.95234 1.00000
  Ag3 Ag 0.06822 0.15983 0.45234 1.00000
  Ag4 Ag 0.56822 0.84017 0.04766 1.00000
  H1 H 0.10695 0.88009 0.77942 1.00000
  H2 H 0.60695 0.11991 0.72058 1.00000
  H3 H 0.89305 0.11991 0.22058 1.00000
  H4 H 0.39305 0.88009 0.27942 1.00000
  H5 H 0.01486 0.88940 0.86336 1.00000
  H6 H 0.51486 0.11060 0.63664 1.00000
  H7 H 0.98514 0.11060 0.13664 1.00000
  H8 H 0.48514 0.88940 0.36336 1.00000
  H9 H 0.99033 0.98754 0.77900 1.00000
  H10 H 0.49033 0.01246 0.72100 1.00000
  H11 H 0.00967 0.01246 0.22100 1.00000
  H12 H 0.50967 0.98754 0.27900 1.00000
  H13 H 0.11438 0.00940 0.83902 1.00000
  H14 H 0.61438 0.99060 0.66098 1.00000
  H15 H 0.88562 0.99060 0.16098 1.00000
  H16 H 0.38562 0.00940 0.33902 1.00000
  H17 H 0.94530 0.50409 0.80218 1.00000
  H18 H 0.44530 0.49591 0.69782 1.00000
  H19 H 0.05470 0.49591 0.19782 1.00000
  H20 H 0.55470 0.50409 0.30218 1.00000
  H21 H 0.94205 0.37332 0.87417 1.00000
  H22 H 0.44205 0.62668 0.62583 1.00000
  H23 H 0.05795 0.62668 0.12583 1.00000
  H24 H 0.55795 0.37332 0.37417 1.00000
  H25 H 0.93033 0.35081 0.77172 1.00000
  H26 H 0.43033 0.64919 0.72828 1.00000
  H27 H 0.06967 0.64919 0.22828 1.00000
  H28 H 0.56967 0.35081 0.27172 1.00000
  H29 H 0.81593 0.42165 0.81833 1.00000
  H30 H 0.31593 0.57835 0.68167 1.00000
  H31 H 0.18407 0.57835 0.18167 1.00000
  H32 H 0.68407 0.42165 0.31833 1.00000
  H33 H 0.86216 0.50608 0.60396 1.00000
  H34 H 0.36216 0.49392 0.89604 1.00000
  H35 H 0.13784 0.49392 0.39604 1.00000
  H36 H 0.63784 0.50608 0.10396 1.00000
  H37 H 0.73241 0.47158 0.65760 1.00000
  H38 H 0.23241 0.52842 0.84240 1.00000
  H39 H 0.26759 0.52842 0.34240 1.00000
  H40 H 0.76759 0.47158 0.15760 1.00000
  H41 H 0.78458 0.36712 0.59116 1.00000
  H42 H 0.28458 0.63288 0.90884 1.00000
  H43 H 0.21542 0.63288 0.40884 1.00000
  H44 H 0.71542 0.36712 0.09116 1.00000
  H45 H 0.72831 0.51687 0.55512 1.00000
  H46 H 0.22831 0.48313 0.94488 1.00000
  H47 H 0.27169 0.48313 0.44488 1.00000
  H48 H 0.77169 0.51687 0.05512 1.00000
  H49 H 0.83575 0.78047 0.33509 1.00000
  H50 H 0.33575 0.21953 0.16491 1.00000
  H51 H 0.16425 0.21953 0.66491 1.00000
  H52 H 0.66425 0.78047 0.83509 1.00000
  H53 H 0.73479 0.68080 0.38527 1.00000
  H54 H 0.23479 0.31920 0.11473 1.00000
  H55 H 0.26521 0.31920 0.61473 1.00000
  H56 H 0.76521 0.68080 0.88527 1.00000
  H57 H 0.81885 0.62707 0.30661 1.00000
  H58 H 0.31885 0.37293 0.19339 1.00000
  H59 H 0.18115 0.37293 0.69339 1.00000
  H60 H 0.68115 0.62707 0.80661 1.00000
  H61 H 0.70716 0.73536 0.28703 1.00000
  H62 H 0.20716 0.26464 0.21297 1.00000
  H63 H 0.29284 0.26464 0.71297 1.00000
  H64 H 0.79284 0.73536 0.78703 1.00000
  H65 H 0.69525 0.01599 0.44436 1.00000
  H66 H 0.19525 0.98401 0.05564 1.00000
  H67 H 0.30475 0.98401 0.55564 1.00000
  H68 H 0.80475 0.01599 0.94436 1.00000
  H69 H 0.76656 0.12788 0.49933 1.00000
  H70 H 0.26656 0.87212 0.00067 1.00000
  H71 H 0.23344 0.87212 0.50067 1.00000
  H72 H 0.73344 0.12788 0.99933 1.00000
  H73 H 0.63778 0.16597 0.44895 1.00000
  H74 H 0.13778 0.83403 0.05105 1.00000
  H75 H 0.36222 0.83403 0.55105 1.00000
  H76 H 0.86222 0.16597 0.94895 1.00000
  H77 H 0.76680 0.14533 0.39412 1.00000
  H78 H 0.26680 0.85467 0.10588 1.00000
  H79 H 0.23320 0.85467 0.60588 1.00000
  H80 H 0.73320 0.14533 0.89412 1.00000
  S1 S 0.96446 0.94358 0.40168 1.00000
  S2 S 0.46446 0.05642 0.09832 1.00000
  S3 S 0.03554 0.05642 0.59832 1.00000
  S4 S 0.53554 0.94358 0.90168 1.00000
  S5 S 0.71394 0.81539 0.60452 1.00000
  S6 S 0.21394 0.18461 0.89548 1.00000
  S7 S 0.28606 0.18461 0.39548 1.00000
  S8 S 0.78606 0.81539 0.10452 1.00000
  S9 S 0.03856 0.62317 0.58492 1.00000
  S10 S 0.53856 0.37683 0.91508 1.00000
  S11 S 0.96144 0.37683 0.41508 1.00000
  S12 S 0.46144 0.62317 0.08492 1.00000
  S13 S 0.09867 0.85019 0.34129 1.00000
  S14 S 0.59867 0.14981 0.15871 1.00000
  S15 S 0.90133 0.14981 0.65871 1.00000
  S16 S 0.40133 0.85019 0.84129 1.00000
  S17 S 0.61169 0.75781 0.51046 1.00000
  S18 S 0.11169 0.24219 0.98954 1.00000
  S19 S 0.38831 0.24219 0.48954 1.00000
  S20 S 0.88831 0.75781 0.01046 1.00000
  S21 S 0.08633 0.64998 0.70254 1.00000
  S22 S 0.58633 0.35002 0.79746 1.00000
  S23 S 0.91367 0.35002 0.29746 1.00000
  S24 S 0.41367 0.64998 0.20254 1.00000
  N1 N 0.05791 0.94111 0.81510 1.00000
  N2 N 0.55791 0.05889 0.68490 1.00000
  N3 N 0.94209 0.05889 0.18490 1.00000
  N4 N 0.44209 0.94111 0.31510 1.00000
  N5 N 0.90902 0.41277 0.81806 1.00000
  N6 N 0.40902 0.58723 0.68194 1.00000
  N7 N 0.09098 0.58723 0.18194 1.00000
  N8 N 0.59098 0.41277 0.31806 1.00000
  N9 N 0.77599 0.46474 0.60162 1.00000
  N10 N 0.27599 0.53526 0.89838 1.00000
  N11 N 0.22401 0.53526 0.39838 1.00000
  N12 N 0.72401 0.46474 0.10162 1.00000
  N13 N 0.77434 0.70669 0.32790 1.00000
  N14 N 0.27434 0.29331 0.17210 1.00000
  N15 N 0.22566 0.29331 0.67210 1.00000
  N16 N 0.72566 0.70669 0.82790 1.00000
  N17 N 0.71792 0.11314 0.44599 1.00000
  N18 N 0.21792 0.88686 0.05401 1.00000
  N19 N 0.28208 0.88686 0.55401 1.00000
  N20 N 0.78208 0.11314 0.94599 1.00000
  O1 O 0.13819 0.94081 0.27263 1.00000
  O2 O 0.63819 0.05919 0.22737 1.00000
  O3 O 0.86181 0.05919 0.72737 1.00000
  O4 O 0.36181 0.94081 0.77263 1.00000
  O5 O 0.04196 0.73146 0.31246 1.00000
  O6 O 0.54196 0.26854 0.18754 1.00000
  O7 O 0.95804 0.26854 0.68754 1.00000
  O8 O 0.45804 0.73146 0.81246 1.00000
  O9 O 0.19994 0.81462 0.39876 1.00000
  O10 O 0.69993 0.18538 0.10124 1.00000
  O11 O 0.80007 0.18538 0.60124 1.00000
  O12 O 0.30007 0.81462 0.89876 1.00000
  O13 O 0.60848 0.86161 0.44267 1.00000
  O14 O 0.10848 0.13839 0.05733 1.00000
  O15 O 0.39152 0.13839 0.55733 1.00000
  O16 O 0.89152 0.86161 0.94267 1.00000
  O17 O 0.48690 0.73011 0.54149 1.00000
  O18 O 0.98690 0.26989 0.95851 1.00000
  O19 O 0.51310 0.26989 0.45851 1.00000
  O20 O 0.01310 0.73011 0.04149 1.00000
  O21 O 0.66527 0.63787 0.47953 1.00000
  O22 O 0.16527 0.36213 0.02047 1.00000
  O23 O 0.33473 0.36213 0.52047 1.00000
  O24 O 0.83473 0.63787 0.97953 1.00000
  O25 O 0.15982 0.53351 0.73305 1.00000
  O26 O 0.65982 0.46649 0.76695 1.00000
  O27 O 0.84018 0.46649 0.26695 1.00000
  O28 O 0.34018 0.53351 0.23305 1.00000
  O29 O 0.97842 0.66026 0.75607 1.00000
  O30 O 0.47842 0.33974 0.74393 1.00000
  O31 O 0.02158 0.33974 0.24393 1.00000
  O32 O 0.52158 0.66026 0.25607 1.00000
  O33 O 0.16286 0.76740 0.70354 1.00000
  O34 O 0.66286 0.23260 0.79646 1.00000
  O35 O 0.83714 0.23260 0.29646 1.00000
  O36 O 0.33714 0.76740 0.20354 1.00000
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