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Ca2BiPbO6

Alexandria ALEX

Alex-ID: agm004954005 · 空间群: R3 (#146)

基础信息

化学式
Ca2BiPbO6
Alex-ID
agm004954005
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
151.38
ų
晶胞参数 a
5.8641
Å
晶胞参数 b
5.8640
Å
晶胞参数 c
6.1076
Å
α 角
61.31
°
β 角
61.31
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2BiPbO6
Ca
2.00 · 20.0%
Bi
1.00 · 10.0%
Pb
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0300
eV/atom
形成能
-2.2167
eV/atom
校正后总能量
-63.5093
eV
原始总能量
-59.2956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4028
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

CaBiO3 CaPbO3

计算时间

2022-07-29 08:49:05.950437

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: agm004954005).

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 agm004954005
data_agm004954005
_cell_length_a     5.86413
_cell_length_b     5.86401
_cell_length_c     6.10760
_cell_angle_alpha  61.31137
_cell_angle_beta   61.30947
_cell_angle_gamma  59.99986
_cell_volume       151.38302
_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
  Ca1 Ca 0.52929 0.52930 0.41215 1.00000
  Ca2 Ca 0.02945 0.02943 0.91173 1.00000
  Bi1 Bi 0.81275 0.81277 0.56172 1.00000
  Pb1 Pb 0.31192 0.31191 0.06428 1.00000
  O1 O 0.60607 0.18793 0.26027 1.00000
  O2 O 0.18794 0.94576 0.26026 1.00000
  O3 O 0.94577 0.60599 0.26023 1.00000
  O4 O 0.44633 0.68714 0.76152 1.00000
  O5 O 0.68713 0.10501 0.76157 1.00000
  O6 O 0.10495 0.44637 0.76149 1.00000
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