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BaSr2TiMn2O9

Alexandria ALEX

Alex-ID: agm011170541 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
BaSr2TiMn2O9
Alex-ID
agm011170541
元素数
5
位点数
15
空间群
Cmmm (#65)
晶系
orthorhombic
体积
183.68
ų
晶胞参数 a
8.7582
Å
晶胞参数 b
8.7582
Å
晶胞参数 c
3.9808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.02
°

组成

元素组成（原子分数）
组成信息
化学式
BaSr2TiMn2O9
Ba
1.00 · 6.7%
Sr
2.00 · 13.3%
Ti
1.00 · 6.7%
Mn
2.00 · 13.3%
O
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-2.7880
eV/atom
校正后总能量
-117.9797
eV
原始总能量
-108.2974
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
5.7954
总磁矩
6.7191
μB

其他信息

原型 ID

ABC2D2E9_3_spg65

分解产物

Sr3Ti2MnO9 SrMnO3 BaMnO3

计算时间

2024-04-23 16:20:27.102061

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: agm011170541).

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 agm011170541
data_agm011170541
_cell_length_a     8.75817
_cell_length_b     8.75817
_cell_length_c     3.98083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02016
_cell_volume       183.67956
_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 0.00000 0.00000 0.50000 1.00000
  Sr1 Sr 0.67014 0.32986 0.50000 1.00000
  Sr2 Sr 0.32986 0.67014 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.16751 0.83249 0.00000 1.00000
  Mn2 Mn 0.83249 0.16751 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.82936 0.17064 0.50000 1.00000
  O5 O 0.17064 0.82936 0.50000 1.00000
  O6 O 0.16651 0.33844 0.00000 1.00000
  O7 O 0.83349 0.66156 0.00000 1.00000
  O8 O 0.66156 0.83349 0.00000 1.00000
  O9 O 0.33844 0.16651 0.00000 1.00000
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