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SrCe2BiO8

Alexandria ALEX

Alex-ID: agm004906366 · 空间群: Pmmm (#47)

基础信息

化学式
SrCe2BiO8
Alex-ID
agm004906366
元素数
4
位点数
12
空间群
Pmmm (#47)
晶系
orthorhombic
体积
170.14
ų
晶胞参数 a
3.9313
Å
晶胞参数 b
5.4447
Å
晶胞参数 c
7.9493
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.79
°

组成

元素组成(原子分数)
组成信息
化学式
SrCe2BiO8
Sr
1.00 · 8.3%
Ce
2.00 · 16.7%
Bi
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1975
eV/atom
形成能
-2.7739
eV/atom
校正后总能量
-90.3907
eV
原始总能量
-84.7724
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0183
eV
费米能级态密度
4.4574
总磁矩
0.9494
μB

其他信息

原型 ID

ABC2D8_437_spg47

分解产物

Sr(BiO3)2 Sr2Bi2O7 SrO10 CeO2

计算时间

2023-01-09 06:30:23.954984

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: agm004906366).

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 agm004906366
data_agm004906366
_cell_length_a     3.93130
_cell_length_b     5.44472
_cell_length_c     7.94934
_cell_angle_alpha  90.00029
_cell_angle_beta   89.99974
_cell_angle_gamma  90.79448
_cell_volume       170.13794
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.76030 1.00000
  Ce2 Ce 0.50000 0.50000 0.23970 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00812 0.74803 0.22209 1.00000
  O2 O 0.51040 0.76338 0.00000 1.00000
  O3 O 0.99188 0.25197 0.22209 1.00000
  O4 O 0.99188 0.25197 0.77791 1.00000
  O5 O 0.48960 0.23662 1.00000 1.00000
  O6 O 0.00812 0.74803 0.77791 1.00000
  O7 O 0.49979 0.70668 0.50000 1.00000
  O8 O 0.50021 0.29332 0.50000 1.00000
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