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K3TeI

Alexandria ALEX

Alex-ID: agm005753877 · 空间群: Imma (#74)

基础信息

化学式
K3TeI
Alex-ID
agm005753877
元素数
3
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
945.15
ų
晶胞参数 a
5.8333
Å
晶胞参数 b
13.0684
Å
晶胞参数 c
13.0684
Å
α 角
90.14
°
β 角
77.10
°
γ 角
77.10
°

组成

元素组成(原子分数)
组成信息
化学式
K3TeI
K
12.00 · 60.0%
Te
4.00 · 20.0%
I
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0740
eV/atom
形成能
-1.1350
eV/atom
校正后总能量
-54.6930
eV
原始总能量
-54.6930
eV

电子结构

间接带隙
1.5042
eV
直接带隙
1.5432
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4865_spg74

分解产物

K2Te KI

计算时间

2023-07-04 09:08:04.556221

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: agm005753877).

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 agm005753877
data_agm005753877
_cell_length_a     5.83327
_cell_length_b     13.06842
_cell_length_c     13.06842
_cell_angle_alpha  90.14166
_cell_angle_beta   77.10126
_cell_angle_gamma  77.10127
_cell_volume       945.14757
_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 0.61505 0.20084 0.06946 1.00000
  K2 K 0.11505 0.06946 0.20084 1.00000
  K3 K 0.88495 0.93054 0.79916 1.00000
  K4 K 0.38495 0.79916 0.93054 1.00000
  K5 K 0.90162 0.27472 0.42231 1.00000
  K6 K 0.40162 0.42231 0.27472 1.00000
  K7 K 0.59838 0.57769 0.72528 1.00000
  K8 K 0.09838 0.72528 0.57769 1.00000
  K9 K 0.87692 0.62754 0.11922 1.00000
  K10 K 0.37692 0.11922 0.62754 1.00000
  K11 K 0.62308 0.88078 0.37246 1.00000
  K12 K 0.12308 0.37246 0.88078 1.00000
  Te1 Te 0.99456 0.35907 0.15213 1.00000
  Te2 Te 0.49456 0.15213 0.35907 1.00000
  Te3 Te 0.50544 0.84787 0.64093 1.00000
  Te4 Te 0.00544 0.64093 0.84787 1.00000
  I1 I 0.25000 0.70264 0.29736 1.00000
  I2 I 0.25000 0.09122 0.90878 1.00000
  I3 I 0.75000 0.29736 0.70264 1.00000
  I4 I 0.75000 0.90878 0.09122 1.00000
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