Sc(MnSn)6

Alexandria ALEX

Alex-ID: agm023906196 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Sc(MnSn)6

Alex-ID

agm023906196

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

678.40

Å³

晶胞参数 a

14.9761

晶胞参数 b

14.9761

晶胞参数 c

14.9761

α 角

159.21

β 角

145.26

γ 角

40.83

组成

元素组成（原子分数）

组成信息

化学式

Sc(MnSn)6

3.00 · 7.7%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-0.1155

eV/atom

校正后总能量

-260.6028

原始总能量

-260.6028

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

19.4806

总磁矩

38.4886

μB

其他信息

原型 ID

AB6C6_11_spg71

分解产物

Sc(MnSn)6

计算时间

2025-02-03 18:10:18

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: agm023906196).

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 agm023906196
data_agm023906196
_cell_length_a     14.97615
_cell_length_b     14.97615
_cell_length_c     14.97615
_cell_angle_alpha  159.20535
_cell_angle_beta   145.26100
_cell_angle_gamma  40.83329
_cell_volume       678.40420
_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
  Sc1 Sc 0.33183 0.83183 0.50000 1.00000
  Sc2 Sc 0.66817 0.16817 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.74744 0.00000 0.74744 1.00000
  Mn2 Mn 0.25256 0.00000 0.25256 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.00000 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.00000 1.00000
  Mn7 Mn 0.41781 0.66671 0.75110 1.00000
  Mn8 Mn 0.08439 0.33329 0.75110 1.00000
  Mn9 Mn 0.91561 0.66671 0.24890 1.00000
  Mn10 Mn 0.58219 0.33329 0.24890 1.00000
  Mn11 Mn 0.66441 0.66639 0.49731 1.00000
  Mn12 Mn 0.83092 0.33361 0.99802 1.00000
  Mn13 Mn 0.16908 0.16710 0.50269 1.00000
  Mn14 Mn 0.33559 0.83290 0.00198 1.00000
  Mn15 Mn 0.33559 0.33361 0.50269 1.00000
  Mn16 Mn 0.16908 0.66639 0.00198 1.00000
  Mn17 Mn 0.83092 0.83290 0.49731 1.00000
  Mn18 Mn 0.66441 0.16710 0.99802 1.00000
  Sn1 Sn 0.44419 0.94419 0.50000 1.00000
  Sn2 Sn 0.55581 0.05581 0.50000 1.00000
  Sn3 Sn 0.94458 0.94458 0.00000 1.00000
  Sn4 Sn 0.05542 0.05542 0.00000 1.00000
  Sn5 Sn 0.38836 0.38836 0.00000 1.00000
  Sn6 Sn 0.61164 0.61164 0.00000 1.00000
  Sn7 Sn 0.88957 0.38957 0.50000 1.00000
  Sn8 Sn 0.11043 0.61043 0.50000 1.00000
  Sn9 Sn 0.27758 0.27758 0.00000 1.00000
  Sn10 Sn 0.72242 0.72242 0.00000 1.00000
  Sn11 Sn 0.77881 0.27881 0.50000 1.00000
  Sn12 Sn 0.22119 0.72119 0.50000 1.00000
  Sn13 Sn 0.82700 0.50000 0.32700 1.00000
  Sn14 Sn 0.17300 0.50000 0.67300 1.00000
  Sn15 Sn 0.66038 0.83364 0.82674 1.00000
  Sn16 Sn 0.99309 0.16636 0.82674 1.00000
  Sn17 Sn 0.00691 0.83364 0.17326 1.00000
  Sn18 Sn 0.33962 0.16636 0.17326 1.00000

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