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Ba3SrMnFeO8

Alexandria ALEX

Alex-ID: agm010977082 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Ba3SrMnFeO8
Alex-ID
agm010977082
元素数
5
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
212.27
ų
晶胞参数 a
7.1625
Å
晶胞参数 b
7.1625
Å
晶胞参数 c
5.6833
Å
α 角
90.00
°
β 角
90.00
°
γ 角
133.28
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3SrMnFeO8
Ba
3.00 · 21.4%
Sr
1.00 · 7.1%
Mn
1.00 · 7.1%
Fe
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0201
eV/atom
形成能
-2.5493
eV/atom
校正后总能量
-100.4461
eV
原始总能量
-90.4140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
10.1315
总磁矩
6.9963
μB

其他信息

原型 ID

ABCD3E8_2_spg38

分解产物

Ba4Mn3O10 Ba2FeO4 Ba4Sr4Fe4O15 Ba3SrO8 SrO

计算时间

2024-05-05 04:16:40.536186

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: agm010977082).

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 agm010977082
data_agm010977082
_cell_length_a     7.16254
_cell_length_b     7.16254
_cell_length_c     5.68334
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.27680
_cell_volume       212.27498
_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 0.14527 0.85473 0.00000 1.00000
  Ba2 Ba 0.64379 0.35621 0.50000 1.00000
  Ba3 Ba 0.35535 0.64465 0.50000 1.00000
  Sr1 Sr 0.86659 0.13341 0.00000 1.00000
  Mn1 Mn 0.99838 0.00162 0.50000 1.00000
  Fe1 Fe 0.50060 0.49940 0.00000 1.00000
  O1 O 0.84874 0.15126 0.50000 1.00000
  O2 O 0.35077 0.64923 0.00000 1.00000
  O3 O 0.65235 0.34765 0.00000 1.00000
  O4 O 0.14787 0.85213 0.50000 1.00000
  O5 O 0.24143 0.24633 0.75047 1.00000
  O6 O 0.75367 0.75857 0.24953 1.00000
  O7 O 0.24143 0.24633 0.24953 1.00000
  O8 O 0.75367 0.75857 0.75047 1.00000
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