Sr(Mn5Se8)2

Alexandria ALEX

Alex-ID: agm017141254 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Sr(Mn5Se8)2

Alex-ID

agm017141254

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

589.87

Å³

晶胞参数 a

7.3151

晶胞参数 b

9.6164

晶胞参数 c

9.5637

α 角

72.14

β 角

67.58

γ 角

79.03

组成

元素组成（原子分数）

组成信息

化学式

Sr(Mn5Se8)2

1.00 · 3.7%

10.00 · 37.0%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-0.5403

eV/atom

校正后总能量

-163.8218

原始总能量

-163.8218

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

15.6483

总磁矩

36.1510

μB

其他信息

原型 ID

AB10C16_8_spg2

分解产物

MnSe MnSe2 SrSe

计算时间

2025-03-16 08:36:41

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: agm017141254).

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 agm017141254
data_agm017141254
_cell_length_a     7.31510
_cell_length_b     9.61639
_cell_length_c     9.56370
_cell_angle_alpha  72.14224
_cell_angle_beta   67.57627
_cell_angle_gamma  79.03300
_cell_volume       589.87038
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.81770 0.41093 0.16120 1.00000
  Mn2 Mn 0.31662 0.40527 0.16122 1.00000
  Mn3 Mn 0.68338 0.59473 0.83878 1.00000
  Mn4 Mn 0.18230 0.58907 0.83880 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.00000 0.00000 0.50000 1.00000
  Mn7 Mn 0.83490 0.69038 0.48580 1.00000
  Mn8 Mn 0.33764 0.68731 0.48066 1.00000
  Mn9 Mn 0.66236 0.31269 0.51934 1.00000
  Mn10 Mn 0.16510 0.30962 0.51420 1.00000
  Se1 Se 0.63714 0.83456 0.31758 1.00000
  Se2 Se 0.12779 0.83428 0.31748 1.00000
  Se3 Se 0.87221 0.16572 0.68252 1.00000
  Se4 Se 0.36286 0.16544 0.68242 1.00000
  Se5 Se 0.95887 0.47695 0.34638 1.00000
  Se6 Se 0.45765 0.47476 0.34412 1.00000
  Se7 Se 0.54235 0.52524 0.65588 1.00000
  Se8 Se 0.04113 0.52305 0.65362 1.00000
  Se9 Se 0.33065 0.66744 0.99808 1.00000
  Se10 Se 0.83797 0.67176 0.99655 1.00000
  Se11 Se 0.16203 0.32824 0.00345 1.00000
  Se12 Se 0.66935 0.33256 0.00193 1.00000
  Se13 Se 0.79763 0.14210 0.33280 1.00000
  Se14 Se 0.29822 0.14072 0.33288 1.00000
  Se15 Se 0.70178 0.85928 0.66712 1.00000
  Se16 Se 0.20237 0.85790 0.66720 1.00000

获取直接链接