K2GaSnSe5

Alexandria ALEX

Alex-ID: agm005155028 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

K2GaSnSe5

Alex-ID

agm005155028

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

557.56

Å³

晶胞参数 a

3.7562

晶胞参数 b

10.6656

晶胞参数 c

14.1382

α 角

90.00

β 角

90.00

γ 角

100.14

组成

元素组成（原子分数）

组成信息

化学式

K2GaSnSe5

4.00 · 22.2%

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.1066

eV/atom

形成能

-0.6876

eV/atom

校正后总能量

-65.7562

原始总能量

-65.7562

电子结构

间接带隙

0.0000

直接带隙

0.0080

费米能级态密度

4.4754

总磁矩

0.7537

μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

K2Sn2Se5 KGaSe2 Se

计算时间

2023-01-08 01:06:13.197192

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: agm005155028).

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 agm005155028
data_agm005155028
_cell_length_a     3.75623
_cell_length_b     10.66559
_cell_length_c     14.13822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.14217
_cell_volume       557.56068
_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 0.88027 0.76054 0.77976 1.00000
  K2 K 0.10360 0.20719 0.66023 1.00000
  K3 K 0.11973 0.23946 0.27976 1.00000
  K4 K 0.89640 0.79281 0.16023 1.00000
  Ga1 Ga 0.56772 0.13544 0.95576 1.00000
  Ga2 Ga 0.43228 0.86456 0.45576 1.00000
  Sn1 Sn 0.76718 0.53436 0.52502 1.00000
  Sn2 Sn 0.23282 0.46564 0.02502 1.00000
  Se1 Se 0.35016 0.70032 0.97370 1.00000
  Se2 Se 0.68367 0.36734 0.90472 1.00000
  Se3 Se 0.51406 0.02812 0.80616 1.00000
  Se4 Se 0.26907 0.53814 0.65934 1.00000
  Se5 Se 0.95074 0.90147 0.55930 1.00000
  Se6 Se 0.64984 0.29968 0.47370 1.00000
  Se7 Se 0.31633 0.63266 0.40472 1.00000
  Se8 Se 0.48594 0.97188 0.30616 1.00000
  Se9 Se 0.73093 0.46186 0.15934 1.00000
  Se10 Se 0.04926 0.09853 0.05930 1.00000

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