Sr2Ca2Fe4O9

Alexandria ALEX

Alex-ID: agm008604542 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Sr2Ca2Fe4O9

Alex-ID

agm008604542

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

240.78

Å³

晶胞参数 a

3.6426

晶胞参数 b

8.5702

晶胞参数 c

8.6865

α 角

62.61

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

Sr2Ca2Fe4O9

2.00 · 11.8%

4.00 · 23.5%

9.00 · 52.9%

能量与稳定性

凸包上方能量

0.0693

eV/atom

形成能

-2.4150

eV/atom

校正后总能量

-126.9120

原始总能量

-109.6594

电子结构

间接带隙

1.0120

直接带隙

1.0389

费米能级态密度

-0.0171

总磁矩

18.0119

μB

其他信息

原型 ID

A2B2C4D9_28_spg6

分解产物

CaFe5O6 Sr2Fe2O5 CaO

计算时间

2024-11-12 07:21:18.700225

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: agm008604542).

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 agm008604542
data_agm008604542
_cell_length_a     3.64258
_cell_length_b     8.57022
_cell_length_c     8.68654
_cell_angle_alpha  62.61343
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.78154
_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 0.50000 0.56014 0.46994 1.00000
  Sr2 Sr 0.50000 0.95983 0.56754 1.00000
  Ca1 Ca 0.50000 0.76311 0.01879 1.00000
  Ca2 Ca 0.50000 0.25349 0.96645 1.00000
  Fe1 Fe 0.00000 0.15167 0.73280 1.00000
  Fe2 Fe 0.00000 0.93070 0.25715 1.00000
  Fe3 Fe 0.00000 0.61516 0.78233 1.00000
  Fe4 Fe 0.00000 0.36012 0.24513 1.00000
  O1 O 0.00000 0.18679 0.50350 1.00000
  O2 O 0.00000 0.74766 0.53179 1.00000
  O3 O 0.00000 0.82962 0.81300 1.00000
  O4 O 0.00000 0.19740 0.14955 1.00000
  O5 O 0.00000 0.37530 0.73879 1.00000
  O6 O 0.00000 0.58452 0.23654 1.00000
  O7 O 0.50000 0.55151 0.88245 1.00000
  O8 O 0.50000 0.08029 0.82086 1.00000
  O9 O 0.50000 0.88218 0.21888 1.00000

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