Rb2ZnH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301577 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb2ZnH4(I2O7)2

Alex-ID

agm006301577

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

394.33

Å³

晶胞参数 a

8.1591

晶胞参数 b

8.1735

晶胞参数 c

8.3548

α 角

59.94

β 角

60.26

γ 角

59.92

组成

元素组成（原子分数）

组成信息

化学式

Rb2ZnH4(I2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

能量与稳定性

凸包上方能量

0.0039

eV/atom

形成能

-1.2514

eV/atom

校正后总能量

-123.0730

原始总能量

-113.2409

电子结构

间接带隙

3.2910

直接带隙

3.3384

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4E14_2_spg5

分解产物

Zn(IO3)2 RbIO3 H2O

计算时间

2025-01-26 03:09:27

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: agm006301577).

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 agm006301577
data_agm006301577
_cell_length_a     8.15908
_cell_length_b     8.17346
_cell_length_c     8.35479
_cell_angle_alpha  59.93846
_cell_angle_beta   60.26364
_cell_angle_gamma  59.91911
_cell_volume       394.32574
_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 0.65730 0.33725 0.00088 1.00000
  Rb2 Rb 0.12975 0.87358 0.99198 1.00000
  Zn1 Zn 0.57721 0.41972 0.50063 1.00000
  H1 H 0.94138 0.15182 0.52946 1.00000
  H2 H 0.84076 0.05001 0.48694 1.00000
  H3 H 0.31404 0.79198 0.37856 1.00000
  H4 H 0.21869 0.69670 0.62479 1.00000
  I1 I 0.16473 0.36766 0.97092 1.00000
  I2 I 0.63591 0.82515 0.02608 1.00000
  I3 I 0.63762 0.80761 0.51889 1.00000
  I4 I 0.18473 0.37101 0.47316 1.00000
  O1 O 0.33993 0.69039 0.50417 1.00000
  O2 O 0.81689 0.16077 0.52452 1.00000
  O3 O 0.55520 0.76447 0.78083 1.00000
  O4 O 0.22996 0.45022 0.21121 1.00000
  O5 O 0.07830 0.29318 0.86043 1.00000
  O6 O 0.70833 0.91588 0.13464 1.00000
  O7 O 0.06817 0.64226 0.85757 1.00000
  O8 O 0.36176 0.91969 0.13639 1.00000
  O9 O 0.43142 0.32198 0.82279 1.00000
  O10 O 0.68431 0.55767 0.17935 1.00000
  O11 O 0.86562 0.86378 0.42721 1.00000
  O12 O 0.13863 0.13793 0.56442 1.00000
  O13 O 0.74834 0.54221 0.53115 1.00000
  O14 O 0.44922 0.26889 0.46302 1.00000

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