Sr5(GeSb3)2

Alexandria ALEX

Alex-ID: agm005647878 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Sr5(GeSb3)2

Alex-ID

agm005647878

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

887.84

Å³

晶胞参数 a

4.5680

晶胞参数 b

12.6771

晶胞参数 c

15.3316

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr5(GeSb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0504

eV/atom

形成能

-0.7025

eV/atom

校正后总能量

-103.0982

原始总能量

-103.0982

电子结构

间接带隙

0.0000

直接带隙

0.0034

费米能级态密度

4.9394

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_72_spg55

分解产物

Sr2Sb3 Ge SrSb

计算时间

2023-06-19 17:39:39.653307

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: agm005647878).

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 agm005647878
data_agm005647878
_cell_length_a     4.56803
_cell_length_b     12.67711
_cell_length_c     15.33160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       887.84347
_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 0.50000 0.32718 0.48680 1.00000
  Sr2 Sr 0.50000 0.67282 0.51320 1.00000
  Sr3 Sr 0.50000 0.82718 0.01320 1.00000
  Sr4 Sr 0.50000 0.17282 0.98680 1.00000
  Sr5 Sr 0.50000 0.57521 0.25208 1.00000
  Sr6 Sr 0.50000 0.42479 0.74792 1.00000
  Sr7 Sr 0.50000 0.07521 0.24792 1.00000
  Sr8 Sr 0.50000 0.92479 0.75208 1.00000
  Sr9 Sr 0.50000 0.50000 0.00000 1.00000
  Sr10 Sr 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.32685 0.28158 1.00000
  Ge2 Ge 0.00000 0.67315 0.71842 1.00000
  Ge3 Ge 0.00000 0.82685 0.21842 1.00000
  Ge4 Ge 0.00000 0.17315 0.78158 1.00000
  Sb1 Sb 0.00000 0.15584 0.39566 1.00000
  Sb2 Sb 0.00000 0.84416 0.60434 1.00000
  Sb3 Sb 0.00000 0.65584 0.10434 1.00000
  Sb4 Sb 0.00000 0.34416 0.89566 1.00000
  Sb5 Sb 0.50000 0.32316 0.17252 1.00000
  Sb6 Sb 0.50000 0.67684 0.82748 1.00000
  Sb7 Sb 0.50000 0.82316 0.32748 1.00000
  Sb8 Sb 0.50000 0.17684 0.67252 1.00000
  Sb9 Sb 0.00000 0.49706 0.40200 1.00000
  Sb10 Sb 0.00000 0.50294 0.59800 1.00000
  Sb11 Sb 0.00000 0.99706 0.09800 1.00000
  Sb12 Sb 0.00000 0.00294 0.90200 1.00000

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