K3Ga6Sn5

Alexandria ALEX

Alex-ID: agm005705701 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

K3Ga6Sn5

Alex-ID

agm005705701

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

787.10

Å³

晶胞参数 a

4.6726

晶胞参数 b

12.0895

晶胞参数 c

13.9335

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

K3Ga6Sn5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0471

eV/atom

形成能

-0.1283

eV/atom

校正后总能量

-86.5863

原始总能量

-86.5863

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.1230

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C6_15_spg59

分解产物

K4Sn23 K2Ga5Sn3 K4Sn9

计算时间

2023-06-30 12:45:44.490760

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: agm005705701).

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 agm005705701
data_agm005705701
_cell_length_a     4.67262
_cell_length_b     12.08955
_cell_length_c     13.93349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       787.10144
_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 0.00000 0.25597 0.65253 1.00000
  K2 K 0.50000 0.74403 0.15253 1.00000
  K3 K 0.50000 0.74403 0.84747 1.00000
  K4 K 0.00000 0.24580 0.00000 1.00000
  K5 K 0.50000 0.75420 0.50000 1.00000
  K6 K 0.00000 0.25597 0.34747 1.00000
  Ga1 Ga 0.00000 0.00950 0.83538 1.00000
  Ga2 Ga 0.50000 0.99050 0.66462 1.00000
  Ga3 Ga 0.50000 0.37111 0.82509 1.00000
  Ga4 Ga 0.50000 0.49558 0.00000 1.00000
  Ga5 Ga 0.00000 0.50442 0.50000 1.00000
  Ga6 Ga 0.00000 0.62889 0.67491 1.00000
  Ga7 Ga 0.00000 0.62889 0.32509 1.00000
  Ga8 Ga 0.50000 0.01521 0.00000 1.00000
  Ga9 Ga 0.00000 0.00950 0.16462 1.00000
  Ga10 Ga 0.50000 0.37111 0.17491 1.00000
  Ga11 Ga 0.00000 0.98479 0.50000 1.00000
  Ga12 Ga 0.50000 0.99050 0.33538 1.00000
  Sn1 Sn 0.00000 0.50461 0.85438 1.00000
  Sn2 Sn 0.00000 0.86074 0.67652 1.00000
  Sn3 Sn 0.00000 0.87743 0.00000 1.00000
  Sn4 Sn 0.50000 0.49539 0.64562 1.00000
  Sn5 Sn 0.50000 0.12257 0.50000 1.00000
  Sn6 Sn 0.00000 0.50461 0.14562 1.00000
  Sn7 Sn 0.50000 0.49539 0.35438 1.00000
  Sn8 Sn 0.00000 0.86074 0.32348 1.00000
  Sn9 Sn 0.50000 0.13926 0.82348 1.00000
  Sn10 Sn 0.50000 0.13926 0.17652 1.00000

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