NaSr4Mn2(FeO5)2

Alexandria ALEX

Alex-ID: agm010752136 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

NaSr4Mn2(FeO5)2

Alex-ID

agm010752136

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

270.71

Å³

晶胞参数 a

9.1703

晶胞参数 b

9.1703

晶胞参数 c

5.6113

α 角

72.43

β 角

72.43

γ 角

127.87

组成

元素组成（原子分数）

组成信息

化学式

NaSr4Mn2(FeO5)2

1.00 · 5.3%

4.00 · 21.1%

2.00 · 10.5%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0407

eV/atom

形成能

-2.4253

eV/atom

校正后总能量

-139.0053

原始总能量

-123.1547

电子结构

间接带隙

0.0000

直接带隙

0.2410

费米能级态密度

0.8704

总磁矩

19.0000

μB

其他信息

原型 ID

AB2C2D4E10_53_spg12

分解产物

Sr3(FeO3)2 Sr4Mn2O7 SrMnO2 NaFeO2 MnO

计算时间

2024-04-22 20:33:26.872413

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: agm010752136).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010752136
data_agm010752136
_cell_length_a     9.17031
_cell_length_b     9.17031
_cell_length_c     5.61127
_cell_angle_alpha  72.43243
_cell_angle_beta   72.43243
_cell_angle_gamma  127.86973
_cell_volume       270.70835
_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
  Na1 Na 0.04422 0.04422 0.49802 1.00000
  Sr1 Sr 0.38601 0.08056 0.50624 1.00000
  Sr2 Sr 0.62909 0.91142 0.45908 1.00000
  Sr3 Sr 0.91142 0.62909 0.45908 1.00000
  Sr4 Sr 0.08056 0.38601 0.50624 1.00000
  Mn1 Mn 0.99646 0.50019 0.99022 1.00000
  Mn2 Mn 0.50019 0.99646 0.99022 1.00000
  Fe1 Fe 0.63432 0.63432 0.04767 1.00000
  Fe2 Fe 0.32797 0.32797 0.84212 1.00000
  O1 O 0.74528 0.25427 0.98784 1.00000
  O2 O 0.73995 0.25593 0.49121 1.00000
  O3 O 0.25593 0.73995 0.49121 1.00000
  O4 O 0.25427 0.74528 0.98784 1.00000
  O5 O 0.89361 0.69866 0.94479 1.00000
  O6 O 0.09071 0.28335 0.08622 1.00000
  O7 O 0.28335 0.09071 0.08622 1.00000
  O8 O 0.69866 0.89361 0.94479 1.00000
  O9 O 0.33727 0.33727 0.48388 1.00000
  O10 O 0.62775 0.62775 0.69862 1.00000

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