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K2MgSnSe4

Alexandria ALEX

Alex-ID: agm011709928 · 空间群: C2 (#5)

基础信息

化学式
K2MgSnSe4
Alex-ID
agm011709928
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
261.87
ų
晶胞参数 a
6.8613
Å
晶胞参数 b
6.8613
Å
晶胞参数 c
7.4960
Å
α 角
60.67
°
β 角
60.67
°
γ 角
85.65
°

组成

元素组成(原子分数)
组成信息
化学式
K2MgSnSe4
K
2.00 · 25.0%
Mg
1.00 · 12.5%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0059
eV/atom
形成能
-0.9810
eV/atom
校正后总能量
-29.6118
eV
原始总能量
-29.6118
eV

电子结构

间接带隙
1.8410
eV
直接带隙
1.8410
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_415_spg82

分解产物

K2MgSnSe4

计算时间

2024-04-22 17:57:14.381898

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: agm011709928).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011709928
data_agm011709928
_cell_length_a     6.86132
_cell_length_b     6.86132
_cell_length_c     7.49604
_cell_angle_alpha  60.66538
_cell_angle_beta   60.66538
_cell_angle_gamma  85.64559
_cell_volume       261.87171
_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 0.07125 0.92875 0.00000 1.00000
  K2 K 0.79248 0.20752 0.50000 1.00000
  Mg1 Mg 0.51754 0.48246 0.00000 1.00000
  Sn1 Sn 0.25654 0.74346 0.50000 1.00000
  Se1 Se 0.34521 0.13908 0.43325 1.00000
  Se2 Se 0.55880 0.78988 0.09426 1.00000
  Se3 Se 0.21012 0.44120 0.90574 1.00000
  Se4 Se 0.86092 0.65479 0.56675 1.00000
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