NiAg2Sn3S8

Alexandria ALEX

Alex-ID: agm005265216 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NiAg2Sn3S8

Alex-ID

agm005265216

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

344.25

Å³

晶胞参数 a

8.5733

晶胞参数 b

7.9215

晶胞参数 c

7.3624

α 角

75.91

β 角

127.15

γ 角

119.91

组成

元素组成（原子分数）

组成信息

化学式

NiAg2Sn3S8

1.00 · 7.1%

2.00 · 14.3%

3.00 · 21.4%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.1650

eV/atom

形成能

-0.5315

eV/atom

校正后总能量

-63.9556

原始总能量

-58.6479

电子结构

间接带隙

0.0791

直接带隙

0.0791

费米能级态密度

0.8099

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_220_spg2

分解产物

Ni3S4 SnS2 Ag2SnS3 Ag

计算时间

2023-05-07 00:10:18.158250

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: agm005265216).

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 agm005265216
data_agm005265216
_cell_length_a     8.57331
_cell_length_b     7.92154
_cell_length_c     7.36236
_cell_angle_alpha  75.91256
_cell_angle_beta   127.14808
_cell_angle_gamma  119.91189
_cell_volume       344.24683
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.30625 0.53142 0.59335 1.00000
  Sn2 Sn 0.69375 0.46858 0.40665 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.04056 0.68949 0.24435 1.00000
  S2 S 0.22008 0.05391 0.82583 1.00000
  S3 S 0.53080 0.28971 0.99383 1.00000
  S4 S 0.66885 0.77892 0.62861 1.00000
  S5 S 0.95944 0.31051 0.75565 1.00000
  S6 S 0.77992 0.94609 0.17417 1.00000
  S7 S 0.46920 0.71029 0.00617 1.00000
  S8 S 0.33115 0.22108 0.37139 1.00000

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