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KPa2(AgTe3)2

Alexandria ALEX

Alex-ID: agm004576014 · 空间群: P-1 (#2)

基础信息

化学式
KPa2(AgTe3)2
Alex-ID
agm004576014
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
408.10
ų
晶胞参数 a
8.0150
Å
晶胞参数 b
8.8172
Å
晶胞参数 c
8.8722
Å
α 角
125.20
°
β 角
92.54
°
γ 角
58.78
°

组成

元素组成(原子分数)
组成信息
化学式
KPa2(AgTe3)2
K
1.00 · 9.1%
Pa
2.00 · 18.2%
Ag
2.00 · 18.2%
Te
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0765
eV/atom
形成能
-0.6336
eV/atom
校正后总能量
-51.6212
eV
原始总能量
-51.6212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
7.2164
总磁矩
1.0734
μB

其他信息

原型 ID

AB2C2D6_247_spg2

分解产物

KPaAgTe3 KPa2Te5 PaAg7Te6

计算时间

2022-06-24 00:24:25.682226

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: agm004576014).

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 agm004576014
data_agm004576014
_cell_length_a     8.01499
_cell_length_b     8.81720
_cell_length_c     8.87221
_cell_angle_alpha  125.19728
_cell_angle_beta   92.54162
_cell_angle_gamma  58.78062
_cell_volume       408.10159
_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 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.83911 0.32773 0.83992 1.00000
  Pa2 Pa 0.16089 0.67227 0.16008 1.00000
  Ag1 Ag 0.18657 0.75293 0.81388 1.00000
  Ag2 Ag 0.81343 0.24707 0.18612 1.00000
  Te1 Te 0.40311 0.80355 0.06869 1.00000
  Te2 Te 0.98937 0.44784 0.18804 1.00000
  Te3 Te 0.22812 0.81668 0.55316 1.00000
  Te4 Te 0.01063 0.55216 0.81197 1.00000
  Te5 Te 0.77188 0.18332 0.44684 1.00000
  Te6 Te 0.59689 0.19645 0.93131 1.00000
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