Sm2Mn17B2

Alexandria ALEX

Alex-ID: agm005550583 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sm2Mn17B2

Alex-ID

agm005550583

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

268.61

Å³

晶胞参数 a

6.4678

晶胞参数 b

6.4978

晶胞参数 c

6.4978

α 角

83.80

β 角

83.80

γ 角

83.80

组成

元素组成（原子分数）

组成信息

化学式

Sm2Mn17B2

2.00 · 9.5%

17.00 · 81.0%

2.00 · 9.5%

能量与稳定性

凸包上方能量

0.1052

eV/atom

形成能

-0.0080

eV/atom

校正后总能量

-178.8519

原始总能量

-178.8519

电子结构

间接带隙

0.0000

直接带隙

0.0044

费米能级态密度

21.1950

总磁矩

2.0543

μB

其他信息

原型 ID

A2B2C17_0_spg12

分解产物

Mn2B Sm Mn

计算时间

2023-06-03 14:47:11.632623

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: agm005550583).

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 agm005550583
data_agm005550583
_cell_length_a     6.46779
_cell_length_b     6.49777
_cell_length_c     6.49777
_cell_angle_alpha  83.79982
_cell_angle_beta   83.79926
_cell_angle_gamma  83.79926
_cell_volume       268.60574
_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
  Sm1 Sm 0.34243 0.35941 0.35941 1.00000
  Sm2 Sm 0.65757 0.64059 0.64059 1.00000
  Mn1 Mn 0.10082 0.10459 0.10459 1.00000
  Mn2 Mn 0.89918 0.89541 0.89541 1.00000
  Mn3 Mn 1.00000 0.27240 0.72760 1.00000
  Mn4 Mn 0.72757 0.00609 0.27565 1.00000
  Mn5 Mn 0.27243 0.72435 0.99391 1.00000
  Mn6 Mn 0.27243 0.99391 0.72435 1.00000
  Mn7 Mn 0.72757 0.27565 0.00609 1.00000
  Mn8 Mn 0.00000 0.72760 0.27240 1.00000
  Mn9 Mn 0.66589 0.66837 0.13787 1.00000
  Mn10 Mn 0.13314 0.65456 0.65456 1.00000
  Mn11 Mn 0.66589 0.13787 0.66837 1.00000
  Mn12 Mn 0.33411 0.33163 0.86213 1.00000
  Mn13 Mn 0.86686 0.34544 0.34544 1.00000
  Mn14 Mn 0.33411 0.86213 0.33163 1.00000
  Mn15 Mn 0.50000 0.00000 0.00000 1.00000
  Mn16 Mn 0.00000 0.50000 0.00000 1.00000
  Mn17 Mn 0.00000 0.00000 0.50000 1.00000
  B1 B 0.50000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000

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