Sm7ZnSe5

Alexandria ALEX

Alex-ID: agm006076868 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Sm7ZnSe5

Alex-ID

agm006076868

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

701.52

Å³

晶胞参数 a

4.1147

晶胞参数 b

7.1392

晶胞参数 c

24.9391

α 角

90.08

β 角

90.00

γ 角

106.75

组成

元素组成（原子分数）

组成信息

化学式

Sm7ZnSe5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

能量与稳定性

凸包上方能量

0.0285

eV/atom

形成能

-1.4302

eV/atom

校正后总能量

-140.7769

原始总能量

-140.7769

电子结构

间接带隙

0.0000

直接带隙

0.0141

费米能级态密度

19.4358

总磁矩

0.0002

μB

其他信息

原型 ID

AB5C7_26_spg63

分解产物

Sm5ZnSe4 Sm SmSe

计算时间

2023-08-08 05:14:42.574389

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: agm006076868).

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 agm006076868
data_agm006076868
_cell_length_a     4.11469
_cell_length_b     7.13923
_cell_length_c     24.93908
_cell_angle_alpha  90.07676
_cell_angle_beta   90.00000
_cell_angle_gamma  106.74870
_cell_volume       701.52381
_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 0.46730 0.93460 0.24980 1.00000
  Sm2 Sm 0.53329 0.06658 0.75019 1.00000
  Sm3 Sm 0.63832 0.27663 0.03694 1.00000
  Sm4 Sm 0.36234 0.72469 0.96307 1.00000
  Sm5 Sm 0.36249 0.72498 0.53697 1.00000
  Sm6 Sm 0.63800 0.27599 0.46295 1.00000
  Sm7 Sm 0.19253 0.38506 0.17874 1.00000
  Sm8 Sm 0.80817 0.61634 0.82133 1.00000
  Sm9 Sm 0.80898 0.61796 0.67864 1.00000
  Sm10 Sm 0.19142 0.38284 0.32137 1.00000
  Sm11 Sm 0.91468 0.82937 0.11015 1.00000
  Sm12 Sm 0.08602 0.17204 0.88985 1.00000
  Sm13 Sm 0.08655 0.17310 0.61042 1.00000
  Sm14 Sm 0.91385 0.82770 0.38947 1.00000
  Zn1 Zn 0.80334 0.60669 0.25060 1.00000
  Zn2 Zn 0.19728 0.39455 0.74960 1.00000
  Se1 Se 0.00033 0.00067 0.00000 1.00000
  Se2 Se 0.72331 0.44663 0.92835 1.00000
  Se3 Se 0.27734 0.55469 0.07169 1.00000
  Se4 Se 0.55266 0.10533 0.35649 1.00000
  Se5 Se 0.44777 0.89554 0.64348 1.00000
  Se6 Se 0.00023 0.00046 0.49995 1.00000
  Se7 Se 0.27701 0.55402 0.42834 1.00000
  Se8 Se 0.72348 0.44695 0.57160 1.00000
  Se9 Se 0.44715 0.89430 0.85658 1.00000
  Se10 Se 0.55356 0.10711 0.14344 1.00000

获取直接链接