Sr(V3S4)4

Alexandria ALEX

Alex-ID: agm017616142 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Sr(V3S4)4

Alex-ID

agm017616142

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

467.18

Å³

晶胞参数 a

9.6744

晶胞参数 b

9.6744

晶胞参数 c

9.1184

α 角

61.88

β 角

118.12

γ 角

140.78

组成

元素组成（原子分数）

组成信息

化学式

Sr(V3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0033

eV/atom

形成能

-1.4448

eV/atom

校正后总能量

-219.0508

原始总能量

-208.4355

电子结构

间接带隙

0.0000

直接带隙

0.0402

费米能级态密度

13.8984

总磁矩

-0.0003

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

V3S4 V5S4 SrS

计算时间

2024-12-23 19:59:08

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: agm017616142).

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 agm017616142
data_agm017616142
_cell_length_a     9.67442
_cell_length_b     9.67442
_cell_length_c     9.11841
_cell_angle_alpha  61.87929
_cell_angle_beta   118.12071
_cell_angle_gamma  140.78432
_cell_volume       467.17827
_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
  Sr1 Sr 0.62519 0.37481 0.25139 1.00000
  V1 V 0.06691 0.93309 0.62080 1.00000
  V2 V 0.56777 0.43223 0.62066 1.00000
  V3 V 0.86851 0.13149 0.36406 1.00000
  V4 V 0.36761 0.63239 0.36639 1.00000
  V5 V 0.94085 0.05915 0.76493 1.00000
  V6 V 0.43858 0.56142 0.76265 1.00000
  V7 V 0.43147 0.06718 0.87046 1.00000
  V8 V 0.93282 0.56853 0.87046 1.00000
  V9 V 0.63793 0.88148 0.13579 1.00000
  V10 V 0.11852 0.36207 0.13579 1.00000
  V11 V 0.55602 0.92637 0.74359 1.00000
  V12 V 0.07363 0.44398 0.74359 1.00000
  S1 S 0.47473 0.52527 0.29954 1.00000
  S2 S 0.97854 0.02146 0.30477 1.00000
  S3 S 0.29891 0.70109 0.54329 1.00000
  S4 S 0.80013 0.19987 0.55009 1.00000
  S5 S 0.59910 0.40090 0.90062 1.00000
  S6 S 0.09874 0.90126 0.90088 1.00000
  S7 S 0.01868 0.48225 0.19763 1.00000
  S8 S 0.51775 0.98132 0.19763 1.00000
  S9 S 0.20430 0.29250 0.96348 1.00000
  S10 S 0.70750 0.79570 0.96348 1.00000
  S11 S 0.90346 0.60136 0.58854 1.00000
  S12 S 0.39864 0.09654 0.58854 1.00000
  S13 S 0.29268 0.70732 0.92008 1.00000
  S14 S 0.79114 0.20886 0.91329 1.00000
  S15 S 0.20888 0.29219 0.58322 1.00000
  S16 S 0.70781 0.79112 0.58322 1.00000

获取直接链接