Sr3CaMn2S2O5

Alexandria ALEX

Alex-ID: agm005284609 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Sr3CaMn2S2O5

Alex-ID

agm005284609

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

226.20

Å³

晶胞参数 a

14.5785

晶胞参数 b

14.5785

晶胞参数 c

14.5785

α 角

164.32

β 角

164.32

γ 角

22.24

组成

元素组成（原子分数）

组成信息

化学式

Sr3CaMn2S2O5

3.00 · 23.1%

1.00 · 7.7%

2.00 · 15.4%

5.00 · 38.5%

能量与稳定性

凸包上方能量

0.1013

eV/atom

形成能

-2.4796

eV/atom

校正后总能量

-90.6908

原始总能量

-82.4907

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.9465

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D3E5_0_spg119

分解产物

Sr4Mn2O7 SrSO4 MnO CaO SrS

计算时间

2023-05-06 14:18:13.593848

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: agm005284609).

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 agm005284609
data_agm005284609
_cell_length_a     14.57853
_cell_length_b     14.57853
_cell_length_c     14.57853
_cell_angle_alpha  164.32268
_cell_angle_beta   164.32268
_cell_angle_gamma  22.24137
_cell_volume       226.20184
_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 0.50000 0.00000 1.00000
  Sr2 Sr 0.63131 0.63131 0.00000 1.00000
  Sr3 Sr 0.36869 0.36869 0.00000 1.00000
  Ca1 Ca 0.75000 0.25000 0.50000 1.00000
  Mn1 Mn 0.06859 0.06859 0.00000 1.00000
  Mn2 Mn 0.93141 0.93141 0.00000 1.00000
  S1 S 0.18486 0.18486 0.00000 1.00000
  S2 S 0.81514 0.81514 0.00000 1.00000
  O1 O 0.07570 0.57570 0.50000 1.00000
  O2 O 0.57591 0.07591 0.50000 1.00000
  O3 O 0.92409 0.42409 0.50000 1.00000
  O4 O 0.42430 0.92430 0.50000 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000

获取直接链接