Sr(AlCl4)2

Alexandria ALEX

Alex-ID: agm014659340 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Sr(AlCl4)2

Alex-ID

agm014659340

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

746.75

Å³

晶胞参数 a

8.9766

晶胞参数 b

8.9754

晶胞参数 c

11.6796

α 角

97.86

β 角

103.91

γ 角

120.67

组成

元素组成（原子分数）

组成信息

化学式

Sr(AlCl4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-2.2467

eV/atom

校正后总能量

-87.8503

原始总能量

-87.8503

电子结构

间接带隙

5.4019

直接带隙

5.4103

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_13_spg15

分解产物

Sr(AlCl4)2

计算时间

2025-01-01 12:51:33

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: agm014659340).

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 agm014659340
data_agm014659340
_cell_length_a     8.97664
_cell_length_b     8.97538
_cell_length_c     11.67960
_cell_angle_alpha  97.86190
_cell_angle_beta   103.91205
_cell_angle_gamma  120.66957
_cell_volume       746.75160
_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 0.16875 0.91690 0.24602 1.00000
  Sr2 Sr 0.82924 0.07723 0.74592 1.00000
  Al1 Al 0.83386 0.63305 0.91005 1.00000
  Al2 Al 0.77727 0.07651 0.41011 1.00000
  Al3 Al 0.24663 0.95037 0.59082 1.00000
  Al4 Al 0.14026 0.34413 0.09085 1.00000
  Cl1 Cl 0.15610 0.05955 0.71289 1.00000
  Cl2 Cl 0.32969 0.28705 0.19476 1.00000
  Cl3 Cl 0.76708 0.66464 0.07477 1.00000
  Cl4 Cl 0.65626 0.84305 0.47559 1.00000
  Cl5 Cl 0.20388 0.41195 0.93049 1.00000
  Cl6 Cl 0.86058 0.09703 0.01214 1.00000
  Cl7 Cl 0.41532 0.15154 0.51253 1.00000
  Cl8 Cl 0.91072 0.30807 0.57506 1.00000
  Cl9 Cl 0.13285 0.81950 0.97561 1.00000
  Cl10 Cl 0.73595 0.35133 0.84094 1.00000
  Cl11 Cl 0.40750 0.86451 0.69441 1.00000
  Cl12 Cl 0.56883 0.06278 0.26166 1.00000
  Cl13 Cl 0.15268 0.55651 0.21284 1.00000
  Cl14 Cl 0.01810 0.72667 0.43021 1.00000
  Cl15 Cl 0.98961 0.10516 0.34087 1.00000
  Cl16 Cl 0.69882 0.69250 0.76145 1.00000

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