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Rb2Mn3H6S3O16

Alexandria ALEX

Alex-ID: agm006279727 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Rb2Mn3H6S3O16
Alex-ID
agm006279727
元素数
5
位点数
60
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
750.13
ų
晶胞参数 a
10.1079
Å
晶胞参数 b
10.1079
Å
晶胞参数 c
10.1655
Å
α 角
90.00
°
β 角
90.00
°
γ 角
133.76
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Mn3H6S3O16
Rb
4.00 · 6.7%
Mn
6.00 · 10.0%
H
12.00 · 20.0%
S
6.00 · 10.0%
O
32.00 · 53.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.9817
eV/atom
校正后总能量
-400.0942
eV
原始总能量
-363.5551
eV

电子结构

间接带隙
3.3670
eV
直接带隙
3.3973
eV
费米能级态密度
0.0000
总磁矩
30.0000
μB

其他信息

原型 ID

A2B3C3D6E16_2_spg36

分解产物

Rb2Mn3H6S3O16

计算时间

2025-03-01 05:59:23

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: agm006279727).

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 agm006279727
data_agm006279727
_cell_length_a     10.10794
_cell_length_b     10.10794
_cell_length_c     10.16546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.75966
_cell_volume       750.13308
_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
  Rb1 Rb 0.35139 0.73273 0.78370 1.00000
  Rb2 Rb 0.73273 0.35139 0.78370 1.00000
  Rb3 Rb 0.64861 0.26727 0.28370 1.00000
  Rb4 Rb 0.26727 0.64861 0.28370 1.00000
  Mn1 Mn 0.87806 0.05258 0.23764 1.00000
  Mn2 Mn 0.05258 0.87806 0.23764 1.00000
  Mn3 Mn 0.12194 0.94742 0.73764 1.00000
  Mn4 Mn 0.94742 0.12194 0.73764 1.00000
  Mn5 Mn 0.30409 0.30409 0.01973 1.00000
  Mn6 Mn 0.69591 0.69591 0.51973 1.00000
  H1 H 0.97665 0.97665 0.02552 1.00000
  H2 H 0.02335 0.02335 0.52552 1.00000
  H3 H 0.69913 0.69913 0.26839 1.00000
  H4 H 0.30087 0.30087 0.76839 1.00000
  H5 H 0.22095 0.40341 0.56445 1.00000
  H6 H 0.40341 0.22095 0.56445 1.00000
  H7 H 0.77905 0.59659 0.06445 1.00000
  H8 H 0.59659 0.77905 0.06445 1.00000
  H9 H 0.06735 0.40792 0.56996 1.00000
  H10 H 0.40792 0.06735 0.56996 1.00000
  H11 H 0.93265 0.59208 0.06996 1.00000
  H12 H 0.59208 0.93265 0.06996 1.00000
  S1 S 0.02115 0.37215 0.01005 1.00000
  S2 S 0.37215 0.02115 0.01005 1.00000
  S3 S 0.97885 0.62785 0.51005 1.00000
  S4 S 0.62785 0.97885 0.51005 1.00000
  S5 S 0.31308 0.31308 0.34551 1.00000
  S6 S 0.68692 0.68692 0.84551 1.00000
  O1 O 0.04934 0.04934 0.10296 1.00000
  O2 O 0.95066 0.95066 0.60296 1.00000
  O3 O 0.80375 0.80375 0.31963 1.00000
  O4 O 0.19625 0.19625 0.81963 1.00000
  O5 O 0.61225 0.86551 0.12403 1.00000
  O6 O 0.86551 0.61225 0.12403 1.00000
  O7 O 0.38775 0.13449 0.62403 1.00000
  O8 O 0.13449 0.38775 0.62403 1.00000
  O9 O 0.92049 0.24242 0.89763 1.00000
  O10 O 0.24242 0.92049 0.89763 1.00000
  O11 O 0.07951 0.75758 0.39763 1.00000
  O12 O 0.75758 0.07951 0.39763 1.00000
  O13 O 0.92574 0.27719 0.13722 1.00000
  O14 O 0.27719 0.92574 0.13722 1.00000
  O15 O 0.07426 0.72281 0.63722 1.00000
  O16 O 0.72281 0.07426 0.63722 1.00000
  O17 O 0.03066 0.52413 0.99080 1.00000
  O18 O 0.52413 0.03066 0.99080 1.00000
  O19 O 0.96934 0.47587 0.49080 1.00000
  O20 O 0.47587 0.96934 0.49080 1.00000
  O21 O 0.21283 0.45121 0.01566 1.00000
  O22 O 0.45121 0.21283 0.01566 1.00000
  O23 O 0.78717 0.54879 0.51566 1.00000
  O24 O 0.54879 0.78717 0.51566 1.00000
  O25 O 0.27077 0.13949 0.34733 1.00000
  O26 O 0.13949 0.27077 0.34733 1.00000
  O27 O 0.72923 0.86051 0.84733 1.00000
  O28 O 0.86051 0.72923 0.84733 1.00000
  O29 O 0.42495 0.42495 0.22748 1.00000
  O30 O 0.57505 0.57505 0.72748 1.00000
  O31 O 0.41760 0.41760 0.46870 1.00000
  O32 O 0.58240 0.58240 0.96870 1.00000
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