Sr2Mn3(SbS3)4

Alexandria ALEX

Alex-ID: agm009356765 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr2Mn3(SbS3)4

Alex-ID

agm009356765

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

475.02

Å³

晶胞参数 a

10.4116

晶胞参数 b

10.4116

晶胞参数 c

15.1976

α 角

53.18

β 角

53.18

γ 角

21.34

组成

元素组成（原子分数）

组成信息

化学式

Sr2Mn3(SbS3)4

2.00 · 9.5%

3.00 · 14.3%

4.00 · 19.0%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0327

eV/atom

形成能

-1.0818

eV/atom

校正后总能量

-119.6251

原始总能量

-111.6636

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

5.9235

总磁矩

12.9979

μB

其他信息

原型 ID

A2B3C4D12_22_spg12

分解产物

Sr3Sb4S9 Sr(MnS2)8 Sb2S3 Sb

计算时间

2024-04-10 20:58:27.431476

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: agm009356765).

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 agm009356765
data_agm009356765
_cell_length_a     10.41163
_cell_length_b     10.41163
_cell_length_c     15.19759
_cell_angle_alpha  53.18008
_cell_angle_beta   53.18008
_cell_angle_gamma  21.33508
_cell_volume       475.02047
_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 0.23900 0.23900 0.86245 1.00000
  Sr2 Sr 0.76100 0.76100 0.13755 1.00000
  Mn1 Mn 0.19788 0.19788 0.62518 1.00000
  Mn2 Mn 0.80212 0.80212 0.37482 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.10689 0.10689 0.45607 1.00000
  Sb2 Sb 0.89311 0.89311 0.54393 1.00000
  Sb3 Sb 0.45628 0.45628 0.82096 1.00000
  Sb4 Sb 0.54372 0.54372 0.17904 1.00000
  S1 S 0.06371 0.06371 0.80181 1.00000
  S2 S 0.93629 0.93629 0.19819 1.00000
  S3 S 0.59099 0.59099 0.98326 1.00000
  S4 S 0.40901 0.40901 0.01674 1.00000
  S5 S 0.84137 0.84137 0.89029 1.00000
  S6 S 0.15863 0.15863 0.10971 1.00000
  S7 S 0.41087 0.41087 0.64120 1.00000
  S8 S 0.58913 0.58913 0.35880 1.00000
  S9 S 0.25845 0.25845 0.30544 1.00000
  S10 S 0.74155 0.74155 0.69456 1.00000
  S11 S 0.33415 0.33415 0.45237 1.00000
  S12 S 0.66585 0.66585 0.54763 1.00000

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