V12In(SnS12)2

Alexandria ALEX

Alex-ID: agm019443013 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

V12In(SnS12)2

Alex-ID

agm019443013

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

722.98

Å³

晶胞参数 a

12.0961

晶胞参数 b

12.0961

晶胞参数 c

12.0961

α 角

146.43

β 角

131.79

γ 角

60.03

组成

元素组成（原子分数）

组成信息

化学式

V12In(SnS12)2

12.00 · 30.8%

1.00 · 2.6%

2.00 · 5.1%

24.00 · 61.5%

能量与稳定性

凸包上方能量

0.0416

eV/atom

形成能

-1.2537

eV/atom

校正后总能量

-268.1517

原始总能量

-252.2286

电子结构

间接带隙

0.0000

直接带隙

0.0054

费米能级态密度

15.4637

总磁矩

13.3889

μB

其他信息

原型 ID

AB2C12D24_0_spg44

分解产物

SnS2 V5S8 In2S3 SnS

计算时间

2025-01-01 09:42:15

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: agm019443013).

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 agm019443013
data_agm019443013
_cell_length_a     12.09609
_cell_length_b     12.09609
_cell_length_c     12.09609
_cell_angle_alpha  146.43288
_cell_angle_beta   131.78682
_cell_angle_gamma  60.02648
_cell_volume       722.97530
_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
  V1 V 0.06269 0.45816 0.18879 1.00000
  V2 V 0.39600 0.79357 0.18957 1.00000
  V3 V 0.73064 0.12610 0.18879 1.00000
  V4 V 0.33741 0.73484 0.60257 1.00000
  V5 V 0.67365 0.06894 0.60472 1.00000
  V6 V 0.00769 0.40372 0.60397 1.00000
  V7 V 0.20025 0.59628 0.60397 1.00000
  V8 V 0.53578 0.93106 0.60472 1.00000
  V9 V 0.86772 0.26516 0.60257 1.00000
  V10 V 0.06269 0.87390 0.60454 1.00000
  V11 V 0.39600 0.20643 0.60243 1.00000
  V12 V 0.73064 0.54184 0.60454 1.00000
  In1 In 0.00034 0.00000 0.00034 1.00000
  Sn1 Sn 0.33305 0.33311 0.99993 1.00000
  Sn2 Sn 0.66682 0.66689 0.99993 1.00000
  S1 S 0.80860 0.95096 0.42516 1.00000
  S2 S 0.14393 0.28452 0.42844 1.00000
  S3 S 0.47420 0.61656 0.42516 1.00000
  S4 S 0.09645 0.23888 0.85758 1.00000
  S5 S 0.43171 0.57208 0.85963 1.00000
  S6 S 0.76155 0.90486 0.85669 1.00000
  S7 S 0.95183 0.09514 0.85669 1.00000
  S8 S 0.28756 0.42792 0.85963 1.00000
  S9 S 0.61870 0.76112 0.85758 1.00000
  S10 S 0.80860 0.38344 0.85764 1.00000
  S11 S 0.14393 0.71548 0.85941 1.00000
  S12 S 0.47420 0.04904 0.85764 1.00000
  S13 S 0.62684 0.25570 0.88254 1.00000
  S14 S 0.96209 0.58856 0.88243 1.00000
  S15 S 0.29387 0.92034 0.88243 1.00000
  S16 S 0.28858 0.91459 0.37399 1.00000
  S17 S 0.62088 0.24921 0.37167 1.00000
  S18 S 0.95334 0.58126 0.37208 1.00000
  S19 S 0.45940 0.08541 0.37399 1.00000
  S20 S 0.79082 0.41874 0.37208 1.00000
  S21 S 0.12245 0.75079 0.37167 1.00000
  S22 S 0.62684 0.74430 0.37115 1.00000
  S23 S 0.96209 0.07966 0.37353 1.00000
  S24 S 0.29387 0.41144 0.37353 1.00000

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