Sr17(Ta5S21)2

Alexandria ALEX

Alex-ID: agm005264530 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sr17(Ta5S21)2

Alex-ID

agm005264530

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,851.38

Å³

晶胞参数 a

12.3346

晶胞参数 b

12.3678

晶胞参数 c

12.3761

α 角

96.16

β 角

96.42

γ 角

96.24

组成

元素组成（原子分数）

组成信息

化学式

Sr17(Ta5S21)2

17.00 · 24.6%

10.00 · 14.5%

42.00 · 60.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9610

eV/atom

校正后总能量

-455.9089

原始总能量

-428.0435

电子结构

间接带隙

1.8733

直接带隙

1.8809

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A10B17C42_1_spg1

分解产物

Sr17(Ta5S21)2

计算时间

2023-01-01 22:41:51.925681

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: agm005264530).

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 agm005264530
data_agm005264530
_cell_length_a     12.33456
_cell_length_b     12.36785
_cell_length_c     12.37611
_cell_angle_alpha  96.15706
_cell_angle_beta   96.41946
_cell_angle_gamma  96.23676
_cell_volume       1851.38407
_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 0.07746 0.93868 0.69851 1.00000
  Sr2 Sr 0.04504 0.27202 0.90097 1.00000
  Sr3 Sr 0.04972 0.41664 0.28952 1.00000
  Sr4 Sr 0.26931 0.90557 0.04149 1.00000
  Sr5 Sr 0.36777 0.73211 0.60375 1.00000
  Sr6 Sr 0.28704 0.05243 0.42000 1.00000
  Sr7 Sr 0.36882 0.60541 0.23142 1.00000
  Sr8 Sr 0.41738 0.28746 0.05057 1.00000
  Sr9 Sr 0.58240 0.71827 0.95226 1.00000
  Sr10 Sr 0.58805 0.36799 0.73182 1.00000
  Sr11 Sr 0.71595 0.95301 0.58277 1.00000
  Sr12 Sr 0.60747 0.23529 0.36323 1.00000
  Sr13 Sr 0.69979 0.07551 0.93587 1.00000
  Sr14 Sr 0.73064 0.59698 0.36963 1.00000
  Sr15 Sr 0.95213 0.57610 0.71526 1.00000
  Sr16 Sr 0.93859 0.69740 0.07349 1.00000
  Sr17 Sr 0.90472 0.04243 0.26850 1.00000
  Ta1 Ta 0.04209 0.72029 0.37981 1.00000
  Ta2 Ta 0.21960 0.54593 0.88217 1.00000
  Ta3 Ta 0.16918 0.16797 0.16628 1.00000
  Ta4 Ta 0.34879 0.35573 0.36501 1.00000
  Ta5 Ta 0.38103 0.04179 0.72103 1.00000
  Ta6 Ta 0.54416 0.88221 0.22002 1.00000
  Ta7 Ta 0.66893 0.66862 0.66924 1.00000
  Ta8 Ta 0.85762 0.85644 0.85587 1.00000
  Ta9 Ta 0.72096 0.38089 0.04161 1.00000
  Ta10 Ta 0.88174 0.22028 0.54540 1.00000
  S1 S 0.03950 0.81795 0.89760 1.00000
  S2 S 0.04908 0.52026 0.94091 1.00000
  S3 S 0.97382 0.57576 0.46173 1.00000
  S4 S 0.99915 0.33654 0.66876 1.00000
  S5 S 0.12447 0.98795 0.20992 1.00000
  S6 S 0.12420 0.65256 0.23421 1.00000
  S7 S 0.16787 0.83840 0.49876 1.00000
  S8 S 0.19540 0.60808 0.71597 1.00000
  S9 S 0.21011 0.12501 0.98562 1.00000
  S10 S 0.16994 0.24202 0.37123 1.00000
  S11 S 0.27844 0.37878 0.86352 1.00000
  S12 S 0.23665 0.12346 0.65531 1.00000
  S13 S 0.31113 0.89251 0.79732 1.00000
  S14 S 0.24089 0.37534 0.16811 1.00000
  S15 S 0.29761 0.51966 0.43638 1.00000
  S16 S 0.37501 0.85732 0.27747 1.00000
  S17 S 0.33854 0.67193 0.00304 1.00000
  S18 S 0.37635 0.16439 0.23956 1.00000
  S19 S 0.43939 0.28704 0.51213 1.00000
  S20 S 0.50842 0.59320 0.73092 1.00000
  S21 S 0.46159 0.97364 0.57458 1.00000
  S22 S 0.50058 0.16824 0.84003 1.00000
  S23 S 0.52063 0.94199 0.05156 1.00000
  S24 S 0.59043 0.72823 0.50749 1.00000
  S25 S 0.51158 0.43217 0.28652 1.00000
  S26 S 0.65001 0.85950 0.78245 1.00000
  S27 S 0.60123 0.71201 0.19782 1.00000
  S28 S 0.57489 0.46353 0.97652 1.00000
  S29 S 0.78377 0.65109 0.85831 1.00000
  S30 S 0.70890 0.19826 0.59859 1.00000
  S31 S 0.65606 0.23279 0.12217 1.00000
  S32 S 0.72490 0.50590 0.59069 1.00000
  S33 S 0.66936 0.00170 0.33807 1.00000
  S34 S 0.79479 0.31278 0.89140 1.00000
  S35 S 0.85903 0.78182 0.65163 1.00000
  S36 S 0.81294 0.89319 0.03735 1.00000
  S37 S 0.89242 0.79527 0.30896 1.00000
  S38 S 0.83859 0.49994 0.16843 1.00000
  S39 S 0.85850 0.27803 0.37492 1.00000
  S40 S 0.89431 0.03808 0.81290 1.00000
  S41 S 0.94026 0.04999 0.52035 1.00000
  S42 S 0.98756 0.20894 0.12300 1.00000

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