RbPb(IO4)2

Alexandria ALEX

Alex-ID: agm004874878 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

RbPb(IO4)2

Alex-ID

agm004874878

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

220.26

Å³

晶胞参数 a

6.0307

晶胞参数 b

6.4669

晶胞参数 c

7.7439

α 角

56.98

β 角

67.08

γ 角

62.21

组成

元素组成（原子分数）

组成信息

化学式

RbPb(IO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1740

eV/atom

形成能

-0.9967

eV/atom

校正后总能量

-59.4027

原始总能量

-53.7844

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2604

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

RbIO3 Pb(IO3)2 PbO2 RbO12

计算时间

2023-01-06 00:17:32.329959

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: agm004874878).

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

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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 agm004874878
data_agm004874878
_cell_length_a     6.03068
_cell_length_b     6.46694
_cell_length_c     7.74395
_cell_angle_alpha  56.97717
_cell_angle_beta   67.08405
_cell_angle_gamma  62.20753
_cell_volume       220.25651
_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 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27569 0.25886 0.18975 1.00000
  I2 I 0.72431 0.74114 0.81025 1.00000
  O1 O 0.90661 0.41560 0.77118 1.00000
  O2 O 0.66972 0.57036 0.09020 1.00000
  O3 O 0.09339 0.58440 0.22882 1.00000
  O4 O 0.33028 0.42964 0.90980 1.00000
  O5 O 0.61271 0.02982 0.23164 1.00000
  O6 O 0.38729 0.97018 0.76836 1.00000
  O7 O 0.12583 0.02982 0.23164 1.00000
  O8 O 0.87417 0.97018 0.76836 1.00000

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