Rb2Ca(PbO3)2

Alexandria ALEX

Alex-ID: agm034398946 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Ca(PbO3)2

Alex-ID

agm034398946

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

205.86

Å³

晶胞参数 a

5.9668

晶胞参数 b

5.9668

晶胞参数 c

6.9626

α 角

82.26

β 角

97.74

γ 角

59.63

组成

元素组成（原子分数）

组成信息

化学式

Rb2Ca(PbO3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8677

eV/atom

校正后总能量

-61.6476

原始总能量

-57.4338

电子结构

间接带隙

1.4338

直接带隙

1.5832

费米能级态密度

-0.0002

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Rb2Ca(PbO3)2

计算时间

2024-12-05 23:39:21

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: agm034398946).

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 agm034398946
data_agm034398946
_cell_length_a     5.96682
_cell_length_b     5.96682
_cell_length_c     6.96257
_cell_angle_alpha  82.25527
_cell_angle_beta   97.74473
_cell_angle_gamma  59.62882
_cell_volume       205.86431
_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 0.83574 0.83574 0.50000 1.00000
  Rb2 Rb 0.16426 0.16426 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33488 0.33488 0.00000 1.00000
  Pb2 Pb 0.66512 0.66512 0.00000 1.00000
  O1 O 0.29358 0.70642 0.82711 1.00000
  O2 O 0.59296 0.04980 0.82559 1.00000
  O3 O 0.70642 0.29358 0.17289 1.00000
  O4 O 0.95020 0.40704 0.82559 1.00000
  O5 O 0.40704 0.95020 0.17441 1.00000
  O6 O 0.04980 0.59296 0.17441 1.00000

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