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Ac2CdBiO6

Alexandria ALEX

Alex-ID: agm004948867 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
Ac2CdBiO6
Alex-ID
agm004948867
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
170.07
ų
晶胞参数 a
6.1734
Å
晶胞参数 b
6.1734
Å
晶胞参数 c
6.2656
Å
α 角
60.48
°
β 角
60.48
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2CdBiO6
Ac
2.00 · 20.0%
Cd
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-2.5986
eV/atom
校正后总能量
-68.7563
eV
原始总能量
-64.5425
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
3.0107
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

AcBiO3 Ac3BiO7 CdO

计算时间

2022-07-29 11:28:49.678093

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: agm004948867).

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 agm004948867
data_agm004948867
_cell_length_a     6.17339
_cell_length_b     6.17339
_cell_length_c     6.26561
_cell_angle_alpha  60.48478
_cell_angle_beta   60.48480
_cell_angle_gamma  59.99962
_cell_volume       170.07395
_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
  Ac1 Ac 0.53672 0.53672 0.38984 1.00000
  Ac2 Ac 0.03636 0.03636 0.89093 1.00000
  Cd1 Cd 0.80747 0.80748 0.57757 1.00000
  Bi1 Bi 0.31249 0.31249 0.06252 1.00000
  O1 O 0.59795 0.17598 0.26322 1.00000
  O2 O 0.17598 0.96284 0.26322 1.00000
  O3 O 0.96285 0.59795 0.26323 1.00000
  O4 O 0.45001 0.66989 0.76821 1.00000
  O5 O 0.66989 0.11187 0.76822 1.00000
  O6 O 0.11187 0.45002 0.76823 1.00000
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