Rb2MgH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301979 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Rb2MgH4(I2O7)2

Alex-ID

agm006301979

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

395.21

Å³

晶胞参数 a

8.1690

晶胞参数 b

8.1690

晶胞参数 c

8.3539

α 角

60.14

β 角

119.86

γ 角

119.94

组成

元素组成（原子分数）

组成信息

化学式

Rb2MgH4(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

0.0023

eV/atom

形成能

-1.3776

eV/atom

校正后总能量

-126.5444

原始总能量

-116.7124

电子结构

间接带隙

3.3479

直接带隙

3.3885

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

Mg(IO3)2 RbIO3 H2O

计算时间

2024-12-10 22:01:55

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: agm006301979).

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 agm006301979
data_agm006301979
_cell_length_a     8.16898
_cell_length_b     8.16898
_cell_length_c     8.35385
_cell_angle_alpha  60.14005
_cell_angle_beta   119.85995
_cell_angle_gamma  119.93688
_cell_volume       395.21329
_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 0.66189 0.66189 0.50000 1.00000
  Rb2 Rb 0.13021 0.13021 0.50000 1.00000
  Mg1 Mg 0.57824 0.57824 0.00000 1.00000
  H1 H 0.84874 0.94893 0.02070 1.00000
  H2 H 0.94893 0.84874 0.97930 1.00000
  H3 H 0.20977 0.30382 0.87834 1.00000
  H4 H 0.30382 0.20977 0.12166 1.00000
  I1 I 0.63570 0.17227 0.47178 1.00000
  I2 I 0.17227 0.63570 0.52822 1.00000
  I3 I 0.19112 0.63478 0.02292 1.00000
  I4 I 0.63478 0.19112 0.97708 1.00000
  O1 O 0.32354 0.32354 0.00000 1.00000
  O2 O 0.82936 0.82936 0.00000 1.00000
  O3 O 0.45387 0.73532 0.03273 1.00000
  O4 O 0.73532 0.45387 0.96727 1.00000
  O5 O 0.14371 0.86714 0.93183 1.00000
  O6 O 0.86714 0.14371 0.06817 1.00000
  O7 O 0.70851 0.08226 0.36289 1.00000
  O8 O 0.08226 0.70851 0.63711 1.00000
  O9 O 0.67434 0.43627 0.31611 1.00000
  O10 O 0.43627 0.67434 0.68389 1.00000
  O11 O 0.23707 0.55552 0.28501 1.00000
  O12 O 0.55552 0.23707 0.71499 1.00000
  O13 O 0.36173 0.06989 0.36670 1.00000
  O14 O 0.06989 0.36173 0.63330 1.00000

获取直接链接