Yb2SnS5

Alexandria ALEX

Alex-ID: agm005263259 · 空间群: P2_12_12 (#18)

Alexandria Database API

基础信息

化学式

Yb2SnS5

Alex-ID

agm005263259

元素数

位点数

空间群

P2_12_12 (#18)

晶系

orthorhombic

体积

676.59

Å³

晶胞参数 a

3.8441

晶胞参数 b

11.7137

晶胞参数 c

15.0257

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Yb2SnS5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0186

eV/atom

形成能

-1.6359

eV/atom

校正后总能量

-163.1158

原始总能量

-149.8466

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

121.9985

总磁矩

-2.4110

μB

其他信息

原型 ID

AB2C5_263_spg18

分解产物

YbS2 Yb2SnS4 SnS11

计算时间

2022-12-13 08:59:46.161272

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: agm005263259).

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 agm005263259
data_agm005263259
_cell_length_a     3.84412
_cell_length_b     11.71365
_cell_length_c     15.02571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       676.58798
_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
  Yb1 Yb 0.01760 0.73371 0.42075 1.00000
  Yb2 Yb 0.01760 0.26629 0.57925 1.00000
  Yb3 Yb 0.98240 0.23371 0.07925 1.00000
  Yb4 Yb 0.98240 0.76629 0.92075 1.00000
  Yb5 Yb 0.98953 0.86768 0.17556 1.00000
  Yb6 Yb 0.98953 0.13232 0.82444 1.00000
  Yb7 Yb 0.01047 0.36768 0.32444 1.00000
  Yb8 Yb 0.01047 0.63232 0.67556 1.00000
  Sn1 Sn 0.52882 0.05739 0.37530 1.00000
  Sn2 Sn 0.52882 0.94261 0.62470 1.00000
  Sn3 Sn 0.47118 0.55739 0.12470 1.00000
  Sn4 Sn 0.47118 0.44261 0.87530 1.00000
  S1 S 0.52878 0.25919 0.43922 1.00000
  S2 S 0.52878 0.74081 0.56078 1.00000
  S3 S 0.47122 0.75919 0.06078 1.00000
  S4 S 0.47122 0.24081 0.93922 1.00000
  S5 S 0.97247 0.50000 0.00000 1.00000
  S6 S 0.02753 0.00000 0.50000 1.00000
  S7 S 0.50712 0.84917 0.31526 1.00000
  S8 S 0.50712 0.15083 0.68474 1.00000
  S9 S 0.49288 0.34917 0.18474 1.00000
  S10 S 0.49288 0.65083 0.81526 1.00000
  S11 S 0.51456 0.54483 0.38900 1.00000
  S12 S 0.51456 0.45517 0.61100 1.00000
  S13 S 0.48544 0.04483 0.11100 1.00000
  S14 S 0.48544 0.95517 0.88900 1.00000
  S15 S 0.96647 0.61437 0.23001 1.00000
  S16 S 0.96647 0.38563 0.76999 1.00000
  S17 S 0.03353 0.11437 0.26999 1.00000
  S18 S 0.03353 0.88563 0.73001 1.00000
  S19 S 0.20577 0.50000 0.50000 1.00000
  S20 S 0.79423 0.00000 0.00000 1.00000

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