K4Zn2Sn21

Alexandria ALEX

Alex-ID: agm005252840 · 空间群: Ama2 (#40)

Alexandria Database API

基础信息

化学式

K4Zn2Sn21

Alex-ID

agm005252840

元素数

位点数

空间群

Ama2 (#40)

晶系

orthorhombic

体积

1,849.66

Å³

晶胞参数 a

12.2734

晶胞参数 b

12.2734

晶胞参数 c

12.2791

α 角

90.00

β 角

90.00

γ 角

90.07

组成

元素组成（原子分数）

组成信息

化学式

K4Zn2Sn21

8.00 · 14.8%

4.00 · 7.4%

42.00 · 77.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1579

eV/atom

校正后总能量

-190.5788

原始总能量

-190.5788

电子结构

间接带隙

0.4274

直接带隙

0.4274

费米能级态密度

0.1867

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C21_0_spg40

分解产物

K4Zn2Sn21

计算时间

2023-04-30 02:59:42.200706

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: agm005252840).

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 agm005252840
data_agm005252840
_cell_length_a     12.27335
_cell_length_b     12.27335
_cell_length_c     12.27908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.07367
_cell_volume       1849.66118
_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
  K1 K 0.25611 0.48532 0.25000 1.00000
  K2 K 0.51468 0.74389 0.75000 1.00000
  K3 K 0.97908 0.02092 0.50000 1.00000
  K4 K 0.74479 0.48353 0.25000 1.00000
  K5 K 0.51647 0.25521 0.75000 1.00000
  K6 K 0.97908 0.02092 0.00000 1.00000
  K7 K 0.50264 0.00278 0.25000 1.00000
  K8 K 0.99722 0.49736 0.75000 1.00000
  Zn1 Zn 0.50131 0.49869 0.50000 1.00000
  Zn2 Zn 0.75063 0.00129 0.75000 1.00000
  Zn3 Zn 0.99871 0.24937 0.25000 1.00000
  Zn4 Zn 0.50131 0.49869 0.00000 1.00000
  Sn1 Sn 0.32006 0.81320 0.43178 1.00000
  Sn2 Sn 0.68112 0.18251 0.06764 1.00000
  Sn3 Sn 0.68112 0.18251 0.43236 1.00000
  Sn4 Sn 0.32006 0.81320 0.06822 1.00000
  Sn5 Sn 0.31705 0.18452 0.07048 1.00000
  Sn6 Sn 0.67923 0.81552 0.43442 1.00000
  Sn7 Sn 0.67923 0.81552 0.06558 1.00000
  Sn8 Sn 0.31705 0.18452 0.42952 1.00000
  Sn9 Sn 0.18680 0.67994 0.93178 1.00000
  Sn10 Sn 0.81749 0.31888 0.56764 1.00000
  Sn11 Sn 0.81749 0.31888 0.93236 1.00000
  Sn12 Sn 0.18680 0.67994 0.56822 1.00000
  Sn13 Sn 0.81548 0.68295 0.57048 1.00000
  Sn14 Sn 0.18448 0.32077 0.93442 1.00000
  Sn15 Sn 0.18448 0.32077 0.56558 1.00000
  Sn16 Sn 0.81548 0.68295 0.92952 1.00000
  Sn17 Sn 0.50070 0.67605 0.36903 1.00000
  Sn18 Sn 0.38761 0.00027 0.55722 1.00000
  Sn19 Sn 0.19191 0.88716 0.25000 1.00000
  Sn20 Sn 0.50040 0.32050 0.13049 1.00000
  Sn21 Sn 0.62463 0.99994 0.92878 1.00000
  Sn22 Sn 0.81889 0.12471 0.25000 1.00000
  Sn23 Sn 0.50040 0.32050 0.36951 1.00000
  Sn24 Sn 0.62463 0.99994 0.57122 1.00000
  Sn25 Sn 0.50070 0.67605 0.13097 1.00000
  Sn26 Sn 0.38761 0.00027 0.94278 1.00000
  Sn27 Sn 0.17718 0.12359 0.25000 1.00000
  Sn28 Sn 0.80621 0.88682 0.25000 1.00000
  Sn29 Sn 0.32395 0.49930 0.86903 1.00000
  Sn30 Sn 0.99973 0.61239 0.05722 1.00000
  Sn31 Sn 0.11284 0.80809 0.75000 1.00000
  Sn32 Sn 0.67950 0.49960 0.63049 1.00000
  Sn33 Sn 0.00006 0.37537 0.42878 1.00000
  Sn34 Sn 0.87529 0.18111 0.75000 1.00000
  Sn35 Sn 0.67950 0.49960 0.86951 1.00000
  Sn36 Sn 0.00006 0.37537 0.07122 1.00000
  Sn37 Sn 0.32395 0.49930 0.63097 1.00000
  Sn38 Sn 0.99973 0.61239 0.44278 1.00000
  Sn39 Sn 0.87641 0.82282 0.75000 1.00000
  Sn40 Sn 0.11318 0.19379 0.75000 1.00000
  Sn41 Sn 0.25008 0.00062 0.75000 1.00000
  Sn42 Sn 0.99938 0.74992 0.25000 1.00000

获取直接链接