Sm7(AgSb)2

Alexandria ALEX

Alex-ID: agm003323904 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sm7(AgSb)2

Alex-ID

agm003323904

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

354.86

Å³

晶胞参数 a

7.1874

晶胞参数 b

7.0353

晶胞参数 c

7.1874

α 角

90.00

β 角

102.47

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm7(AgSb)2

7.00 · 63.6%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.3830

eV/atom

形成能

-0.1840

eV/atom

校正后总能量

-49.0357

原始总能量

-49.0357

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

13.7427

总磁矩

0.0028

μB

其他信息

原型 ID

A2B2C7_244_spg65

分解产物

Sm5Sb3 SmAg Sm

计算时间

2022-01-29 05:39:27.532907

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: agm003323904).

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 agm003323904
data_agm003323904
_cell_length_a     7.18738
_cell_length_b     7.03529
_cell_length_c     7.18738
_cell_angle_alpha  89.99986
_cell_angle_beta   102.46910
_cell_angle_gamma  90.00014
_cell_volume       354.85966
_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 0.00000 0.26595 0.50002 1.00000
  Sm2 Sm 0.50002 0.73405 0.00000 1.00000
  Sm3 Sm 1.00000 0.73405 0.49998 1.00000
  Sm4 Sm 0.49998 0.26595 1.00000 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.50001 0.75118 0.49999 1.00000
  Sm7 Sm 0.49999 0.24882 0.50001 1.00000
  Ag1 Ag 0.72302 0.00002 0.27698 1.00000
  Ag2 Ag 0.27698 0.99998 0.72302 1.00000
  Sb1 Sb 0.80741 0.50000 0.80741 1.00000
  Sb2 Sb 0.19259 0.50000 0.19259 1.00000

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