Rb2MnH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301468 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb2MnH4(I2O7)2

Alex-ID

agm006301468

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

402.85

Å³

晶胞参数 a

8.2294

晶胞参数 b

8.2132

晶胞参数 c

8.3174

α 角

60.41

β 角

61.23

γ 角

60.17

组成

元素组成（原子分数）

组成信息

化学式

Rb2MnH4(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

0.0026

eV/atom

形成能

-1.2924

eV/atom

校正后总能量

-131.9892

原始总能量

-120.4763

电子结构

间接带隙

2.8732

直接带隙

2.9618

费米能级态密度

0.0000

总磁矩

5.0000

μB

其他信息

原型 ID

AB2C4D4E14_2_spg5

分解产物

Mn(IO3)2 RbIO3 H2O

计算时间

2024-12-21 14:43:00

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: agm006301468).

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 agm006301468
data_agm006301468
_cell_length_a     8.22940
_cell_length_b     8.21324
_cell_length_c     8.31741
_cell_angle_alpha  60.40725
_cell_angle_beta   61.23163
_cell_angle_gamma  60.16730
_cell_volume       402.84643
_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 0.99747 0.65944 0.99833 1.00000
  Rb2 Rb 0.99724 0.12929 0.00254 1.00000
  Mn1 Mn 0.49930 0.58180 0.50005 1.00000
  H1 H 0.61913 0.86209 0.47709 1.00000
  H2 H 0.37664 0.96150 0.52080 1.00000
  H3 H 0.48574 0.19908 0.61839 1.00000
  H4 H 0.53916 0.29543 0.37518 1.00000
  I1 I 0.50406 0.63244 0.02629 1.00000
  I2 I 0.48942 0.16717 0.97536 1.00000
  I3 I 0.96631 0.19160 0.47962 1.00000
  I4 I 0.02758 0.63427 0.52272 1.00000
  O1 O 0.52809 0.30438 0.49585 1.00000
  O2 O 0.49804 0.84471 0.49712 1.00000
  O3 O 0.10116 0.23468 0.21942 1.00000
  O4 O 0.89104 0.55490 0.78280 1.00000
  O5 O 0.23528 0.70667 0.13545 1.00000
  O6 O 0.75833 0.08102 0.86690 1.00000
  O7 O 0.57088 0.35994 0.13590 1.00000
  O8 O 0.42144 0.07167 0.86617 1.00000
  O9 O 0.57636 0.67608 0.17581 1.00000
  O10 O 0.41951 0.43229 0.82439 1.00000
  O11 O 0.15350 0.14153 0.57261 1.00000
  O12 O 0.84397 0.86666 0.42871 1.00000
  O13 O 0.82282 0.45513 0.46670 1.00000
  O14 O 0.17754 0.73440 0.53580 1.00000

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