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Sr2Ce4Bi3O2

Alexandria ALEX

Alex-ID: agm004489650 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Sr2Ce4Bi3O2
Alex-ID
agm004489650
元素数
4
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
317.68
ų
晶胞参数 a
4.8326
Å
晶胞参数 b
4.8326
Å
晶胞参数 c
14.0257
Å
α 角
99.92
°
β 角
99.92
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sr2Ce4Bi3O2
Sr
2.00 · 18.2%
Ce
4.00 · 36.4%
Bi
3.00 · 27.3%
O
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-1.6310
eV/atom
校正后总能量
-66.6151
eV
原始总能量
-65.2105
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
22.0608
总磁矩
4.5583
μB

其他信息

原型 ID

A2B2C3D4_39_spg139

分解产物

Sr3CeBi3 Ce4Bi3 CeO

计算时间

2022-06-18 06:13:18.005886

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: agm004489650).

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 agm004489650
data_agm004489650
_cell_length_a     4.83256
_cell_length_b     4.83256
_cell_length_c     14.02568
_cell_angle_alpha  99.92014
_cell_angle_beta   99.92014
_cell_angle_gamma  90.00000
_cell_volume       317.68074
_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
  Sr1 Sr 0.30403 0.30402 0.60805 1.00000
  Sr2 Sr 0.69597 0.69598 0.39195 1.00000
  Ce1 Ce 0.41691 0.91692 0.83383 1.00000
  Ce2 Ce 0.91691 0.41692 0.83383 1.00000
  Ce3 Ce 0.08309 0.58308 0.16617 1.00000
  Ce4 Ce 0.58309 0.08308 0.16617 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17447 0.17447 0.34894 1.00000
  Bi3 Bi 0.82553 0.82553 0.65106 1.00000
  O1 O 0.40339 0.40339 0.80679 1.00000
  O2 O 0.59661 0.59661 0.19321 1.00000
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