Sr21(Cd2Bi9)2

Alexandria ALEX

Alex-ID: agm005244133 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr21(Cd2Bi9)2

Alex-ID

agm005244133

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

3,122.77

Å³

晶胞参数 a

13.0128

晶胞参数 b

13.0128

晶胞参数 c

18.4698

α 角

88.58

β 角

88.58

γ 角

87.51

组成

元素组成（原子分数）

组成信息

化学式

Sr21(Cd2Bi9)2

42.00 · 48.8%

8.00 · 9.3%

36.00 · 41.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8379

eV/atom

校正后总能量

-290.1249

原始总能量

-290.1248

电子结构

间接带隙

0.2000

直接带隙

0.2000

费米能级态密度

3.8713

总磁矩

0.0000

μB

其他信息

原型 ID

A4B18C21_2_spg12

分解产物

Sr21(Cd2Bi9)2

计算时间

2023-05-04 23:24:08.952540

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: agm005244133).

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 agm005244133
data_agm005244133
_cell_length_a     13.01282
_cell_length_b     13.01282
_cell_length_c     18.46975
_cell_angle_alpha  88.58341
_cell_angle_beta   88.58341
_cell_angle_gamma  87.51064
_cell_volume       3122.76581
_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 0.25829 0.59704 0.84399 1.00000
  Sr2 Sr 0.99674 0.74012 0.93821 1.00000
  Sr3 Sr 0.99248 0.23039 0.42421 1.00000
  Sr4 Sr 0.42149 0.07241 0.24218 1.00000
  Sr5 Sr 0.24153 0.92974 0.64872 1.00000
  Sr6 Sr 0.57119 0.32116 0.61824 1.00000
  Sr7 Sr 0.07026 0.75847 0.35128 1.00000
  Sr8 Sr 0.40646 0.40646 0.25388 1.00000
  Sr9 Sr 0.76961 0.00752 0.57579 1.00000
  Sr10 Sr 0.49452 0.81905 0.56455 1.00000
  Sr11 Sr 0.81905 0.49452 0.56455 1.00000
  Sr12 Sr 0.25988 0.00326 0.06179 1.00000
  Sr13 Sr 0.57851 0.92759 0.75782 1.00000
  Sr14 Sr 0.74949 0.07577 0.14550 1.00000
  Sr15 Sr 0.50912 0.25552 0.05592 1.00000
  Sr16 Sr 0.59704 0.25829 0.84399 1.00000
  Sr17 Sr 0.50548 0.18095 0.43545 1.00000
  Sr18 Sr 0.00752 0.76961 0.57579 1.00000
  Sr19 Sr 0.07577 0.74949 0.14550 1.00000
  Sr20 Sr 0.75847 0.07026 0.35128 1.00000
  Sr21 Sr 0.49088 0.74448 0.94408 1.00000
  Sr22 Sr 0.74540 0.74540 0.41760 1.00000
  Sr23 Sr 0.92974 0.24153 0.64872 1.00000
  Sr24 Sr 0.40296 0.74171 0.15601 1.00000
  Sr25 Sr 0.25460 0.25460 0.58240 1.00000
  Sr26 Sr 0.23039 0.99248 0.42421 1.00000
  Sr27 Sr 0.26390 0.26390 0.90599 1.00000
  Sr28 Sr 0.74448 0.49088 0.94408 1.00000
  Sr29 Sr 0.74012 0.99674 0.93821 1.00000
  Sr30 Sr 0.73610 0.73610 0.09401 1.00000
  Sr31 Sr 0.59354 0.59354 0.74612 1.00000
  Sr32 Sr 0.07241 0.42149 0.24218 1.00000
  Sr33 Sr 0.92423 0.25051 0.85450 1.00000
  Sr34 Sr 0.32116 0.57119 0.61824 1.00000
  Sr35 Sr 0.25552 0.50912 0.05592 1.00000
  Sr36 Sr 0.25051 0.92423 0.85450 1.00000
  Sr37 Sr 0.67884 0.42881 0.38176 1.00000
  Sr38 Sr 0.18095 0.50548 0.43545 1.00000
  Sr39 Sr 0.42881 0.67884 0.38176 1.00000
  Sr40 Sr 0.74171 0.40296 0.15601 1.00000
  Sr41 Sr 0.92759 0.57851 0.75782 1.00000
  Sr42 Sr 0.00326 0.25988 0.06179 1.00000
  Cd1 Cd 0.39027 0.14281 0.75374 1.00000
  Cd2 Cd 0.00239 0.00239 0.20926 1.00000
  Cd3 Cd 0.15540 0.15540 0.24725 1.00000
  Cd4 Cd 0.99761 0.99761 0.79074 1.00000
  Cd5 Cd 0.14281 0.39027 0.75374 1.00000
  Cd6 Cd 0.60973 0.85719 0.24626 1.00000
  Cd7 Cd 0.84460 0.84460 0.75275 1.00000
  Cd8 Cd 0.85719 0.60973 0.24626 1.00000
  Bi1 Bi 0.38218 0.38218 0.74450 1.00000
  Bi2 Bi 0.23961 0.60387 0.25628 1.00000
  Bi3 Bi 0.06037 0.06037 0.94081 1.00000
  Bi4 Bi 0.60387 0.23961 0.25628 1.00000
  Bi5 Bi 0.26085 0.26085 0.11675 1.00000
  Bi6 Bi 0.24404 0.75596 0.00000 1.00000
  Bi7 Bi 0.05617 0.45769 0.90806 1.00000
  Bi8 Bi 0.25209 0.25209 0.37658 1.00000
  Bi9 Bi 0.95097 0.95097 0.43430 1.00000
  Bi10 Bi 0.21750 0.92063 0.24369 1.00000
  Bi11 Bi 0.53649 0.53649 0.07652 1.00000
  Bi12 Bi 0.84700 0.84700 0.25324 1.00000
  Bi13 Bi 0.75520 0.24480 0.50000 1.00000
  Bi14 Bi 0.07937 0.78250 0.75631 1.00000
  Bi15 Bi 0.74791 0.74791 0.62342 1.00000
  Bi16 Bi 0.15300 0.15300 0.74676 1.00000
  Bi17 Bi 0.46725 0.07195 0.60736 1.00000
  Bi18 Bi 0.61782 0.61782 0.25550 1.00000
  Bi19 Bi 0.39613 0.76039 0.74372 1.00000
  Bi20 Bi 0.76039 0.39613 0.74372 1.00000
  Bi21 Bi 0.93963 0.93963 0.05919 1.00000
  Bi22 Bi 0.94383 0.54231 0.09194 1.00000
  Bi23 Bi 0.46351 0.46351 0.92348 1.00000
  Bi24 Bi 0.92805 0.53275 0.39264 1.00000
  Bi25 Bi 0.73915 0.73915 0.88325 1.00000
  Bi26 Bi 0.42523 0.42523 0.46427 1.00000
  Bi27 Bi 0.07195 0.46725 0.60736 1.00000
  Bi28 Bi 0.54231 0.94383 0.09194 1.00000
  Bi29 Bi 0.24480 0.75520 0.50000 1.00000
  Bi30 Bi 0.75596 0.24404 0.00000 1.00000
  Bi31 Bi 0.45769 0.05617 0.90806 1.00000
  Bi32 Bi 0.78250 0.07937 0.75631 1.00000
  Bi33 Bi 0.57477 0.57477 0.53573 1.00000
  Bi34 Bi 0.53275 0.92805 0.39264 1.00000
  Bi35 Bi 0.92063 0.21750 0.24369 1.00000
  Bi36 Bi 0.04903 0.04903 0.56570 1.00000

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