RbZnNi2H3(SO5)2

Alexandria ALEX

Alex-ID: agm006304581 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

RbZnNi2H3(SO5)2

Alex-ID

agm006304581

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

227.80

Å³

晶胞参数 a

5.8491

晶胞参数 b

5.8491

晶胞参数 c

8.6201

α 角

63.29

β 角

63.29

γ 角

66.28

组成

元素组成（原子分数）

组成信息

化学式

RbZnNi2H3(SO5)2

1.00 · 5.3%

2.00 · 10.5%

3.00 · 15.8%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.1717

eV/atom

形成能

-1.5626

eV/atom

校正后总能量

-111.0582

原始总能量

-98.3804

电子结构

间接带隙

3.0914

直接带隙

3.1822

费米能级态密度

0.0000

总磁矩

4.0061

μB

其他信息

原型 ID

ABC2D2E3F10_32_spg8

分解产物

ZnSO4 Rb2ZnH4(SO5)2 NiH2SO5 ZnO Rb2SO4 Ni

计算时间

2024-05-29 06:36:25.782783

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: agm006304581).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006304581
data_agm006304581
_cell_length_a     5.84912
_cell_length_b     5.84912
_cell_length_c     8.62007
_cell_angle_alpha  63.29114
_cell_angle_beta   63.29114
_cell_angle_gamma  66.27735
_cell_volume       227.80168
_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 0.52090 0.52090 0.54210 1.00000
  Zn1 Zn 0.44075 0.44075 0.21262 1.00000
  Ni1 Ni 0.98646 0.49029 0.01231 1.00000
  Ni2 Ni 0.49029 0.98646 0.01231 1.00000
  H1 H 0.17665 0.17665 0.26143 1.00000
  H2 H 0.83193 0.83193 0.67525 1.00000
  H3 H 0.64075 0.64075 0.81211 1.00000
  S1 S 0.10173 0.10173 0.77001 1.00000
  S2 S 0.89766 0.89766 0.33310 1.00000
  O1 O 0.21436 0.21436 0.56827 1.00000
  O2 O 0.97172 0.97172 0.45167 1.00000
  O3 O 0.80583 0.19092 0.83072 1.00000
  O4 O 0.19092 0.80583 0.83072 1.00000
  O5 O 0.16212 0.78994 0.19942 1.00000
  O6 O 0.78994 0.16212 0.19942 1.00000
  O7 O 0.27927 0.27927 0.13758 1.00000
  O8 O 0.74141 0.74141 0.81015 1.00000
  O9 O 0.20540 0.20540 0.85444 1.00000
  O10 O 0.66339 0.66339 0.16383 1.00000

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