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RbCdPbO3

Alexandria ALEX

Alex-ID: agm005031663 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbCdPbO3
Alex-ID
agm005031663
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
212.08
ų
晶胞参数 a
3.7333
Å
晶胞参数 b
6.2450
Å
晶胞参数 c
9.2404
Å
α 角
100.12
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbCdPbO3
Rb
2.00 · 16.7%
Cd
2.00 · 16.7%
Pb
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1243
eV/atom
形成能
-1.3581
eV/atom
校正后总能量
-57.2453
eV
原始总能量
-53.0315
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
4.1924
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_405_spg11

分解产物

Rb2PbO3 CdO PbO

计算时间

2022-07-07 04:48:17.413364

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: agm005031663).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005031663
data_agm005031663
_cell_length_a     3.73326
_cell_length_b     6.24502
_cell_length_c     9.24036
_cell_angle_alpha  100.11709
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.08236
_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 0.75000 0.64368 0.67812 1.00000
  Rb2 Rb 0.25000 0.35632 0.32188 1.00000
  Cd1 Cd 0.25000 0.11576 0.63725 1.00000
  Cd2 Cd 0.75000 0.88424 0.36275 1.00000
  Pb1 Pb 0.25000 0.75904 0.04704 1.00000
  Pb2 Pb 0.75000 0.24096 0.95296 1.00000
  O1 O 0.25000 0.78916 0.46545 1.00000
  O2 O 0.75000 0.00716 0.13492 1.00000
  O3 O 0.75000 0.55999 0.13031 1.00000
  O4 O 0.75000 0.21084 0.53455 1.00000
  O5 O 0.25000 0.44001 0.86969 1.00000
  O6 O 0.25000 0.99284 0.86508 1.00000
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