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K3Er3PaTe8

Alexandria ALEX

Alex-ID: agm004700532 · 空间群: R-3m (#166)

基础信息

化学式
K3Er3PaTe8
Alex-ID
agm004700532
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
570.39
ų
晶胞参数 a
8.8734
Å
晶胞参数 b
8.8723
Å
晶胞参数 c
9.8111
Å
α 角
116.89
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
K3Er3PaTe8
K
3.00 · 20.0%
Er
3.00 · 20.0%
Pa
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-1.2663
eV/atom
校正后总能量
-70.6214
eV
原始总能量
-70.6214
eV

电子结构

间接带隙
0.2311
eV
直接带隙
0.2311
eV
费米能级态密度
3.0479
总磁矩
1.0307
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

KErTe2 PaTe2

计算时间

2023-02-08 19:14:18.007767

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: agm004700532).

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 agm004700532
data_agm004700532
_cell_length_a     8.87339
_cell_length_b     8.87228
_cell_length_c     9.81109
_cell_angle_alpha  116.89282
_cell_angle_beta   89.99967
_cell_angle_gamma  120.00510
_cell_volume       570.38935
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26462 0.52924 0.29392 1.00000
  Te2 Te 0.73538 0.47076 0.70608 1.00000
  Te3 Te 0.76260 0.52522 0.29354 1.00000
  Te4 Te 0.23740 0.47478 0.70646 1.00000
  Te5 Te 0.76260 0.03085 0.29354 1.00000
  Te6 Te 0.23740 0.96915 0.70646 1.00000
  Te7 Te 0.26823 0.03085 0.29354 1.00000
  Te8 Te 0.73177 0.96915 0.70646 1.00000
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