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Na3AsH22S2O13

Alexandria ALEX

Alex-ID: agm006236019 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Na3AsH22S2O13
Alex-ID
agm006236019
元素数
5
位点数
164
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,751.92
ų
晶胞参数 a
9.8088
Å
晶胞参数 b
12.5219
Å
晶胞参数 c
14.2635
Å
α 角
90.00
°
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
Na3AsH22S2O13
Na
12.00 · 7.3%
As
4.00 · 2.4%
H
88.00 · 53.7%
S
8.00 · 4.9%
O
52.00 · 31.7%

能量与稳定性

凸包上方能量
0.0212
eV/atom
形成能
-1.4038
eV/atom
校正后总能量
-840.5972
eV
原始总能量
-798.7705
eV

电子结构

间接带隙
3.0049
eV
直接带隙
3.0211
eV
费米能级态密度
0.0000
总磁矩
0.3929
μB

其他信息

原型 ID

AB2C3D13E22_0_spg62

分解产物

Na3AsO4 Na2SO4 Na3AsS3 H2O As

计算时间

2024-11-08 14:40:30

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: agm006236019).

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 agm006236019
data_agm006236019
_cell_length_a     9.80882
_cell_length_b     12.52194
_cell_length_c     14.26348
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1751.91830
_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
  Na1 Na 0.50434 0.73174 0.09440 1.00000
  Na2 Na 0.99566 0.23174 0.40560 1.00000
  Na3 Na 0.49566 0.26826 0.59440 1.00000
  Na4 Na 0.00434 0.76826 0.90560 1.00000
  Na5 Na 0.49566 0.26826 0.90560 1.00000
  Na6 Na 0.00434 0.76826 0.59440 1.00000
  Na7 Na 0.50434 0.73174 0.40560 1.00000
  Na8 Na 0.99566 0.23174 0.09440 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.00000 0.00000 0.50000 1.00000
  Na11 Na 0.50000 0.50000 0.50000 1.00000
  Na12 Na 0.00000 0.00000 0.00000 1.00000
  As1 As 0.45202 0.09767 0.25000 1.00000
  As2 As 0.04798 0.59767 0.25000 1.00000
  As3 As 0.54798 0.90233 0.75000 1.00000
  As4 As 0.95202 0.40233 0.75000 1.00000
  H1 H 0.29841 0.56143 0.14921 1.00000
  H2 H 0.20159 0.06143 0.35079 1.00000
  H3 H 0.70159 0.43857 0.64921 1.00000
  H4 H 0.79841 0.93857 0.85079 1.00000
  H5 H 0.70159 0.43857 0.85079 1.00000
  H6 H 0.79841 0.93857 0.64921 1.00000
  H7 H 0.29841 0.56143 0.35079 1.00000
  H8 H 0.20159 0.06143 0.14921 1.00000
  H9 H 0.43858 0.51031 0.18067 1.00000
  H10 H 0.06142 0.01031 0.31933 1.00000
  H11 H 0.56142 0.48969 0.68067 1.00000
  H12 H 0.93858 0.98969 0.81933 1.00000
  H13 H 0.56142 0.48969 0.81933 1.00000
  H14 H 0.93858 0.98969 0.68067 1.00000
  H15 H 0.43858 0.51031 0.31933 1.00000
  H16 H 0.06142 0.01031 0.18067 1.00000
  H17 H 0.30478 0.65593 0.55211 1.00000
  H18 H 0.19522 0.15593 0.94789 1.00000
  H19 H 0.69522 0.34407 0.05211 1.00000
  H20 H 0.80478 0.84407 0.44789 1.00000
  H21 H 0.69522 0.34407 0.44789 1.00000
  H22 H 0.80478 0.84407 0.05211 1.00000
  H23 H 0.30478 0.65593 0.94789 1.00000
  H24 H 0.19522 0.15593 0.55211 1.00000
  H25 H 0.43183 0.69339 0.61476 1.00000
  H26 H 0.06817 0.19339 0.88524 1.00000
  H27 H 0.56817 0.30661 0.11476 1.00000
  H28 H 0.93183 0.80661 0.38524 1.00000
  H29 H 0.56817 0.30661 0.38524 1.00000
  H30 H 0.93183 0.80661 0.11476 1.00000
  H31 H 0.43183 0.69339 0.88524 1.00000
  H32 H 0.06817 0.19339 0.61476 1.00000
  H33 H 0.38597 0.05548 0.56789 1.00000
  H34 H 0.11403 0.55548 0.93211 1.00000
  H35 H 0.61403 0.94452 0.06789 1.00000
  H36 H 0.88597 0.44452 0.43211 1.00000
  H37 H 0.61403 0.94452 0.43211 1.00000
  H38 H 0.88597 0.44452 0.06789 1.00000
  H39 H 0.38597 0.05548 0.93211 1.00000
  H40 H 0.11403 0.55548 0.56789 1.00000
  H41 H 0.37887 0.09474 0.46209 1.00000
  H42 H 0.12113 0.59474 0.03791 1.00000
  H43 H 0.62113 0.90526 0.96209 1.00000
  H44 H 0.87887 0.40526 0.53791 1.00000
  H45 H 0.62113 0.90526 0.53791 1.00000
  H46 H 0.87887 0.40526 0.96209 1.00000
  H47 H 0.37887 0.09474 0.03791 1.00000
  H48 H 0.12113 0.59474 0.46209 1.00000
  H49 H 0.23815 0.81852 0.15629 1.00000
  H50 H 0.26185 0.31852 0.34371 1.00000
  H51 H 0.76185 0.18148 0.65629 1.00000
  H52 H 0.73815 0.68148 0.84371 1.00000
  H53 H 0.76185 0.18148 0.84371 1.00000
  H54 H 0.73815 0.68148 0.65629 1.00000
  H55 H 0.23815 0.81852 0.34371 1.00000
  H56 H 0.26185 0.31852 0.15629 1.00000
  H57 H 0.33672 0.91784 0.13688 1.00000
  H58 H 0.16328 0.41784 0.36312 1.00000
  H59 H 0.66328 0.08216 0.63688 1.00000
  H60 H 0.83672 0.58216 0.86312 1.00000
  H61 H 0.66328 0.08216 0.86312 1.00000
  H62 H 0.83672 0.58216 0.63688 1.00000
  H63 H 0.33672 0.91784 0.36312 1.00000
  H64 H 0.16328 0.41784 0.13688 1.00000
  H65 H 0.25701 0.36637 0.49695 1.00000
  H66 H 0.24299 0.86637 0.00305 1.00000
  H67 H 0.74299 0.63363 0.99695 1.00000
  H68 H 0.75701 0.13363 0.50305 1.00000
  H69 H 0.74299 0.63363 0.50305 1.00000
  H70 H 0.75701 0.13363 0.99695 1.00000
  H71 H 0.25701 0.36637 0.00305 1.00000
  H72 H 0.24299 0.86637 0.49695 1.00000
  H73 H 0.25084 0.40262 0.60469 1.00000
  H74 H 0.24916 0.90262 0.89531 1.00000
  H75 H 0.74916 0.59738 0.10469 1.00000
  H76 H 0.75084 0.09738 0.39531 1.00000
  H77 H 0.74916 0.59738 0.39531 1.00000
  H78 H 0.75084 0.09738 0.10469 1.00000
  H79 H 0.25084 0.40262 0.89531 1.00000
  H80 H 0.24916 0.90262 0.60469 1.00000
  H81 H 0.35911 0.15061 0.75000 1.00000
  H82 H 0.14089 0.65061 0.75000 1.00000
  H83 H 0.64089 0.84939 0.25000 1.00000
  H84 H 0.85911 0.34939 0.25000 1.00000
  H85 H 0.29373 0.26559 0.75000 1.00000
  H86 H 0.20627 0.76559 0.75000 1.00000
  H87 H 0.70627 0.73441 0.25000 1.00000
  H88 H 0.79373 0.23441 0.25000 1.00000
  S1 S 0.45044 0.27256 0.25000 1.00000
  S2 S 0.04956 0.77256 0.25000 1.00000
  S3 S 0.54956 0.72744 0.75000 1.00000
  S4 S 0.95044 0.22744 0.75000 1.00000
  S5 S 0.83886 0.53815 0.25000 1.00000
  S6 S 0.66114 0.03815 0.25000 1.00000
  S7 S 0.16114 0.46185 0.75000 1.00000
  S8 S 0.33886 0.96185 0.75000 1.00000
  O1 O 0.36687 0.04976 0.15191 1.00000
  O2 O 0.13313 0.54976 0.34809 1.00000
  O3 O 0.63313 0.95024 0.65191 1.00000
  O4 O 0.86687 0.45024 0.84809 1.00000
  O5 O 0.63313 0.95024 0.84809 1.00000
  O6 O 0.86687 0.45024 0.65191 1.00000
  O7 O 0.36687 0.04976 0.34809 1.00000
  O8 O 0.13313 0.54976 0.15191 1.00000
  O9 O 0.40062 0.56368 0.13884 1.00000
  O10 O 0.09938 0.06368 0.36116 1.00000
  O11 O 0.59938 0.43632 0.63884 1.00000
  O12 O 0.90062 0.93632 0.86116 1.00000
  O13 O 0.59938 0.43632 0.86116 1.00000
  O14 O 0.90062 0.93632 0.63884 1.00000
  O15 O 0.40062 0.56368 0.36116 1.00000
  O16 O 0.09938 0.06368 0.13884 1.00000
  O17 O 0.40534 0.66432 0.55312 1.00000
  O18 O 0.09466 0.16432 0.94688 1.00000
  O19 O 0.59466 0.33568 0.05312 1.00000
  O20 O 0.90534 0.83568 0.44688 1.00000
  O21 O 0.59466 0.33568 0.44688 1.00000
  O22 O 0.90534 0.83568 0.05312 1.00000
  O23 O 0.40534 0.66432 0.94688 1.00000
  O24 O 0.09466 0.16432 0.55312 1.00000
  O25 O 0.37291 0.11897 0.52911 1.00000
  O26 O 0.12709 0.61897 0.97089 1.00000
  O27 O 0.62709 0.88103 0.02911 1.00000
  O28 O 0.87291 0.38103 0.47089 1.00000
  O29 O 0.62709 0.88103 0.47089 1.00000
  O30 O 0.87291 0.38103 0.02911 1.00000
  O31 O 0.37291 0.11897 0.97089 1.00000
  O32 O 0.12709 0.61897 0.52911 1.00000
  O33 O 0.31319 0.84348 0.11566 1.00000
  O34 O 0.18681 0.34348 0.38434 1.00000
  O35 O 0.68681 0.15652 0.61566 1.00000
  O36 O 0.81319 0.65652 0.88434 1.00000
  O37 O 0.68681 0.15652 0.88434 1.00000
  O38 O 0.81319 0.65652 0.61566 1.00000
  O39 O 0.31319 0.84348 0.38434 1.00000
  O40 O 0.18681 0.34348 0.11566 1.00000
  O41 O 0.31315 0.38585 0.55264 1.00000
  O42 O 0.18685 0.88585 0.94736 1.00000
  O43 O 0.68685 0.61415 0.05264 1.00000
  O44 O 0.81315 0.11415 0.44736 1.00000
  O45 O 0.68685 0.61415 0.44736 1.00000
  O46 O 0.81315 0.11415 0.05264 1.00000
  O47 O 0.31315 0.38585 0.94736 1.00000
  O48 O 0.18685 0.88585 0.55264 1.00000
  O49 O 0.61883 0.77227 0.25000 1.00000
  O50 O 0.88117 0.27227 0.25000 1.00000
  O51 O 0.38117 0.22773 0.75000 1.00000
  O52 O 0.11883 0.72773 0.75000 1.00000
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