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K3(MgTe2)2

Alexandria ALEX

Alex-ID: agm005658690 · 空间群: C2/m (#12)

基础信息

化学式
K3(MgTe2)2
Alex-ID
agm005658690
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
369.23
ų
晶胞参数 a
4.2631
Å
晶胞参数 b
10.2845
Å
晶胞参数 c
9.9569
Å
α 角
119.25
°
β 角
102.37
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
K3(MgTe2)2
K
3.00 · 33.3%
Mg
2.00 · 22.2%
Te
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-0.9000
eV/atom
校正后总能量
-27.1626
eV
原始总能量
-27.1626
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
4.7357
总磁矩
0.1665
μB

其他信息

原型 ID

A2B3C4_1140_spg12

分解产物

K2Mg2Te3 K2MgTe2 K2Te3

计算时间

2023-06-30 20:26:14.408177

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: agm005658690).

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 agm005658690
data_agm005658690
_cell_length_a     4.26313
_cell_length_b     10.28449
_cell_length_c     9.95692
_cell_angle_alpha  119.25240
_cell_angle_beta   102.37441
_cell_angle_gamma  89.98115
_cell_volume       369.23055
_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 0.11658 0.57712 0.23279 1.00000
  K2 K 0.88342 0.42288 0.76721 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67426 0.95913 0.34759 1.00000
  Mg2 Mg 0.32574 0.04087 0.65241 1.00000
  Te1 Te 0.51530 0.73602 0.03082 1.00000
  Te2 Te 0.22246 0.16532 0.44480 1.00000
  Te3 Te 0.48470 0.26398 0.96918 1.00000
  Te4 Te 0.77754 0.83468 0.55520 1.00000
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