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K2Mn2Te2Se

Alexandria ALEX

Alex-ID: agm024226321 · 空间群: C2/m (#12)

基础信息

化学式
K2Mn2Te2Se
Alex-ID
agm024226321
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
231.46
ų
晶胞参数 a
7.9669
Å
晶胞参数 b
7.9669
Å
晶胞参数 c
8.4366
Å
α 角
54.35
°
β 角
54.35
°
γ 角
32.98
°

组成

元素组成(原子分数)
组成信息
化学式
K2Mn2Te2Se
K
2.00 · 28.6%
Mn
2.00 · 28.6%
Te
2.00 · 28.6%
Se
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0152
eV/atom
形成能
-0.6437
eV/atom
校正后总能量
-34.8235
eV
原始总能量
-34.8235
eV

电子结构

间接带隙
0.3685
eV
直接带隙
0.5023
eV
费米能级态密度
-0.0766
总磁矩
10.0037
μB

其他信息

原型 ID

AB2C2D2_442_spg12

分解产物

K2MnTe2 MnSe

计算时间

2024-09-04 13:04:56.192627

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: agm024226321).

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 agm024226321
data_agm024226321
_cell_length_a     7.96685
_cell_length_b     7.96685
_cell_length_c     8.43658
_cell_angle_alpha  54.34728
_cell_angle_beta   54.34728
_cell_angle_gamma  32.98191
_cell_volume       231.45968
_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 0.43880 0.43880 0.30239 1.00000
  K2 K 0.56120 0.56120 0.69761 1.00000
  Mn1 Mn 0.19126 0.19126 0.18720 1.00000
  Mn2 Mn 0.80874 0.80874 0.81280 1.00000
  Te1 Te 0.18801 0.18801 0.85768 1.00000
  Te2 Te 0.81199 0.81199 0.14232 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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