Sr6Cu2Hg(GeS4)4

Alexandria ALEX

Alex-ID: agm010918231 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

Sr6Cu2Hg(GeS4)4

Alex-ID

agm010918231

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

1,398.10

Å³

晶胞参数 a

12.2014

晶胞参数 b

12.2014

晶胞参数 c

12.2014

α 角

109.06

β 角

109.06

γ 角

110.29

组成

元素组成（原子分数）

组成信息

化学式

Sr6Cu2Hg(GeS4)4

12.00 · 20.7%

4.00 · 6.9%

2.00 · 3.4%

8.00 · 13.8%

32.00 · 55.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4741

eV/atom

校正后总能量

-291.7843

原始总能量

-270.5536

电子结构

间接带隙

1.1668

直接带隙

1.1668

费米能级态密度

-0.0166

总磁矩

0.0001

μB

其他信息

原型 ID

AB2C4D6E16_6_spg122

分解产物

Cu3GeS4 HgS GeS2 Sr2GeS4 Hg

计算时间

2024-12-09 19:44:08

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: agm010918231).

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 agm010918231
data_agm010918231
_cell_length_a     12.20138
_cell_length_b     12.20138
_cell_length_c     12.20138
_cell_angle_alpha  109.06387
_cell_angle_beta   109.06387
_cell_angle_gamma  110.28902
_cell_volume       1398.09959
_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 0.39033 0.89033 0.50000 1.00000
  Sr2 Sr 0.62500 0.38697 0.26197 1.00000
  Sr3 Sr 0.61303 0.87500 0.23803 1.00000
  Sr4 Sr 0.62500 0.09627 0.97127 1.00000
  Sr5 Sr 0.63697 0.37500 0.76197 1.00000
  Sr6 Sr 0.10967 0.60967 0.50000 1.00000
  Sr7 Sr 0.90373 0.87500 0.52873 1.00000
  Sr8 Sr 0.12500 0.36303 0.73803 1.00000
  Sr9 Sr 0.85967 0.85967 0.00000 1.00000
  Sr10 Sr 0.34627 0.37500 0.47127 1.00000
  Sr11 Sr 0.14033 0.14033 0.00000 1.00000
  Sr12 Sr 0.12500 0.65373 0.02873 1.00000
  Cu1 Cu 0.62500 0.75028 0.62528 1.00000
  Cu2 Cu 0.00028 0.37500 0.12528 1.00000
  Cu3 Cu 0.12500 0.99972 0.37472 1.00000
  Cu4 Cu 0.24972 0.87500 0.87472 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.37559 0.58171 0.25588 1.00000
  Ge2 Ge 0.36971 0.07583 0.24412 1.00000
  Ge3 Ge 0.41829 0.67417 0.79388 1.00000
  Ge4 Ge 0.88029 0.62441 0.20612 1.00000
  Ge5 Ge 0.87441 0.63029 0.70612 1.00000
  Ge6 Ge 0.92417 0.16829 0.29388 1.00000
  Ge7 Ge 0.83171 0.12559 0.75588 1.00000
  Ge8 Ge 0.32583 0.11971 0.74412 1.00000
  S1 S 0.37567 0.39729 0.24267 1.00000
  S2 S 0.68394 0.61264 0.70243 1.00000
  S3 S 0.53879 0.27387 0.43358 1.00000
  S4 S 0.41091 0.67656 0.60842 1.00000
  S5 S 0.38300 0.90462 0.25733 1.00000
  S6 S 0.40972 0.47613 0.76492 1.00000
  S7 S 0.38736 0.08979 0.07130 1.00000
  S8 S 0.52387 0.28879 0.93358 1.00000
  S9 S 0.56606 0.76849 0.42870 1.00000
  S10 S 0.89479 0.46121 0.73508 1.00000
  S11 S 0.72613 0.15972 0.26492 1.00000
  S12 S 0.84028 0.10521 0.56642 1.00000
  S13 S 0.86264 0.43394 0.20243 1.00000
  S14 S 0.86700 0.62433 0.02162 1.00000
  S15 S 0.60271 0.84538 0.97838 1.00000
  S16 S 0.64729 0.12567 0.74267 1.00000
  S17 S 0.71121 0.64479 0.23508 1.00000
  S18 S 0.91021 0.98151 0.29757 1.00000
  S19 S 0.09538 0.35271 0.47838 1.00000
  S20 S 0.87433 0.61700 0.52162 1.00000
  S21 S 0.92656 0.16091 0.10842 1.00000
  S22 S 0.19751 0.58909 0.26566 1.00000
  S23 S 0.01849 0.31606 0.92870 1.00000
  S24 S 0.83909 0.94751 0.76566 1.00000
  S25 S 0.06815 0.80249 0.39158 1.00000
  S26 S 0.18185 0.07344 0.23434 1.00000
  S27 S 0.32344 0.93185 0.73434 1.00000
  S28 S 0.33979 0.13736 0.57130 1.00000
  S29 S 0.35521 0.59028 0.06642 1.00000
  S30 S 0.05249 0.81815 0.89158 1.00000
  S31 S 0.15462 0.13300 0.75733 1.00000
  S32 S 0.23151 0.66021 0.79757 1.00000

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