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K2ScSnSe5

Alexandria ALEX

Alex-ID: agm005155092 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2ScSnSe5
Alex-ID
agm005155092
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
562.53
ų
晶胞参数 a
3.9202
Å
晶胞参数 b
10.0911
Å
晶胞参数 c
14.4959
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.20
°

组成

元素组成(原子分数)
组成信息
化学式
K2ScSnSe5
K
4.00 · 22.2%
Sc
2.00 · 11.1%
Sn
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1177
eV/atom
形成能
-0.9662
eV/atom
校正后总能量
-77.3754
eV
原始总能量
-77.3754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
10.7539
总磁矩
0.0014
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

KScSe2 K2Sn2Se5 Se

计算时间

2023-01-08 09:52:37.517910

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: agm005155092).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005155092
data_agm005155092
_cell_length_a     3.92021
_cell_length_b     10.09111
_cell_length_c     14.49593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.20037
_cell_volume       562.52602
_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 0.86009 0.72017 0.81888 1.00000
  K2 K 0.13145 0.26291 0.68865 1.00000
  K3 K 0.13991 0.27983 0.31888 1.00000
  K4 K 0.86855 0.73709 0.18865 1.00000
  Sc1 Sc 0.79430 0.58860 0.53034 1.00000
  Sc2 Sc 0.20570 0.41140 0.03034 1.00000
  Sn1 Sn 0.56071 0.12141 0.92278 1.00000
  Sn2 Sn 0.43929 0.87859 0.42278 1.00000
  Se1 Se 0.33608 0.67217 0.00771 1.00000
  Se2 Se 0.68794 0.37587 0.88953 1.00000
  Se3 Se 0.49738 0.99475 0.77432 1.00000
  Se4 Se 0.30169 0.60337 0.65053 1.00000
  Se5 Se 0.94950 0.89900 0.54124 1.00000
  Se6 Se 0.66392 0.32783 0.50771 1.00000
  Se7 Se 0.31206 0.62413 0.38953 1.00000
  Se8 Se 0.50262 0.00525 0.27432 1.00000
  Se9 Se 0.69831 0.39663 0.15053 1.00000
  Se10 Se 0.05050 0.10100 0.04124 1.00000
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