YInS14

Alexandria ALEX

Alex-ID: agm013192596 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

YInS14

Alex-ID

agm013192596

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,059.28

Å³

晶胞参数 a

8.1873

晶胞参数 b

11.7343

晶胞参数 c

11.7299

α 角

78.05

β 角

102.30

γ 角

102.57

组成

元素组成（原子分数）

组成信息

化学式

YInS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0897

eV/atom

形成能

-0.8157

eV/atom

校正后总能量

-160.1366

原始总能量

-141.5597

电子结构

间接带隙

0.0000

直接带隙

0.0817

费米能级态密度

13.5499

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_341_spg15

分解产物

YS2 InS12

计算时间

2025-03-01 00:34:41.541255

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: agm013192596).

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 agm013192596
data_agm013192596
_cell_length_a     8.18726
_cell_length_b     11.73429
_cell_length_c     11.72994
_cell_angle_alpha  78.05105
_cell_angle_beta   102.30494
_cell_angle_gamma  102.56979
_cell_volume       1059.27512
_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
  Y1 Y 0.46774 0.46862 0.99590 1.00000
  Y2 Y 0.02592 0.50380 0.03149 1.00000
  In1 In 0.75264 0.01865 0.48100 1.00000
  In2 In 0.25250 0.94158 0.55933 1.00000
  S1 S 0.44323 0.40018 0.22656 1.00000
  S2 S 0.61421 0.63768 0.80394 1.00000
  S3 S 0.88283 0.69722 0.86417 1.00000
  S4 S 0.04806 0.27287 0.09745 1.00000
  S5 S 0.78829 0.57083 0.13175 1.00000
  S6 S 0.15432 0.45315 0.84854 1.00000
  S7 S 0.34067 0.65071 0.04888 1.00000
  S8 S 0.70515 0.36914 0.92781 1.00000
  S9 S 0.89265 0.72806 0.03319 1.00000
  S10 S 0.16781 0.28736 0.95530 1.00000
  S11 S 0.32449 0.54207 0.21358 1.00000
  S12 S 0.60258 0.46904 0.77153 1.00000
  S13 S 0.15512 0.23197 0.54397 1.00000
  S14 S 0.42992 0.80203 0.38170 1.00000
  S15 S 0.66430 0.08772 0.75379 1.00000
  S16 S 0.90012 0.87823 0.27990 1.00000
  S17 S 0.83905 0.74309 0.41797 1.00000
  S18 S 0.60489 0.22380 0.61637 1.00000
  S19 S 0.35058 0.95178 0.26937 1.00000
  S20 S 0.07459 0.12220 0.69511 1.00000
  S21 S 0.60255 0.94105 0.67502 1.00000
  S22 S 0.73712 0.99066 0.26019 1.00000
  S23 S 0.08220 0.12142 0.42514 1.00000
  S24 S 0.26177 0.74811 0.49602 1.00000
  S25 S 0.42358 0.07313 0.37716 1.00000
  S26 S 0.24147 0.00779 0.75110 1.00000
  S27 S 0.90118 0.82516 0.56239 1.00000
  S28 S 0.76848 0.24092 0.50437 1.00000

获取直接链接