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Ba7Sr(CuO3)8

Alexandria ALEX

Alex-ID: agm003246784 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
Ba7Sr(CuO3)8
Alex-ID
agm003246784
元素数
4
位点数
40
空间群
Pm-3m (#221)
晶系
cubic
体积
512.39
ų
晶胞参数 a
8.0020
Å
晶胞参数 b
8.0020
Å
晶胞参数 c
8.0020
Å
α 角
90.00
°
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
Ba7Sr(CuO3)8
Ba
7.00 · 17.5%
Sr
1.00 · 2.5%
Cu
8.00 · 20.0%
O
24.00 · 60.0%

能量与稳定性

凸包上方能量
0.1915
eV/atom
形成能
-1.6532
eV/atom
校正后总能量
-233.5530
eV
原始总能量
-216.6980
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
39.9857
总磁矩
6.9492
μB

其他信息

原型 ID

AB7C8D24_0_spg221

分解产物

Ba3SrO8 Ba(CuO2)2

计算时间

2022-01-02 16:42:00.838268

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: agm003246784).

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 agm003246784
data_agm003246784
_cell_length_a     8.00205
_cell_length_b     8.00205
_cell_length_c     8.00205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.39325
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.00000 0.00000 0.50000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Ba7 Ba 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.25010 0.74990 0.25010 1.00000
  Cu2 Cu 0.25010 0.74990 0.74990 1.00000
  Cu3 Cu 0.25010 0.25010 0.25010 1.00000
  Cu4 Cu 0.25010 0.25010 0.74990 1.00000
  Cu5 Cu 0.74990 0.74990 0.25010 1.00000
  Cu6 Cu 0.74990 0.74990 0.74990 1.00000
  Cu7 Cu 0.74990 0.25010 0.25010 1.00000
  Cu8 Cu 0.74990 0.25010 0.74990 1.00000
  O1 O 0.50000 0.75127 0.24873 1.00000
  O2 O 0.50000 0.75127 0.75127 1.00000
  O3 O 0.50000 0.24873 0.24873 1.00000
  O4 O 0.50000 0.24873 0.75127 1.00000
  O5 O 0.00000 0.75648 0.24352 1.00000
  O6 O 0.00000 0.75648 0.75648 1.00000
  O7 O 0.00000 0.24352 0.24352 1.00000
  O8 O 0.00000 0.24352 0.75648 1.00000
  O9 O 0.24352 0.00000 0.24352 1.00000
  O10 O 0.24352 0.00000 0.75648 1.00000
  O11 O 0.24873 0.50000 0.24873 1.00000
  O12 O 0.24873 0.50000 0.75127 1.00000
  O13 O 0.75648 0.00000 0.24352 1.00000
  O14 O 0.75648 0.00000 0.75648 1.00000
  O15 O 0.75127 0.50000 0.24873 1.00000
  O16 O 0.75127 0.50000 0.75127 1.00000
  O17 O 0.24873 0.75127 0.50000 1.00000
  O18 O 0.24352 0.75648 0.00000 1.00000
  O19 O 0.24873 0.24873 0.50000 1.00000
  O20 O 0.24352 0.24352 0.00000 1.00000
  O21 O 0.75127 0.75127 0.50000 1.00000
  O22 O 0.75648 0.75648 0.00000 1.00000
  O23 O 0.75127 0.24873 0.50000 1.00000
  O24 O 0.75648 0.24352 0.00000 1.00000
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