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K3Ho3PuTe8

Alexandria ALEX

Alex-ID: agm004700549 · 空间群: R-3m (#166)

基础信息

化学式
K3Ho3PuTe8
Alex-ID
agm004700549
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
571.10
ų
晶胞参数 a
8.8760
Å
晶胞参数 b
8.8752
Å
晶胞参数 c
9.8161
Å
α 角
116.88
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3Ho3PuTe8
K
3.00 · 20.0%
Ho
3.00 · 20.0%
Pu
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-1.2586
eV/atom
校正后总能量
-75.3869
eV
原始总能量
-75.3869
eV

电子结构

间接带隙
0.0224
eV
直接带隙
0.0390
eV
费米能级态密度
13.8389
总磁矩
4.0167
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

PuTe2 KHoTe2

计算时间

2023-02-08 16:15:00.148363

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: agm004700549).

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 agm004700549
data_agm004700549
_cell_length_a     8.87600
_cell_length_b     8.87520
_cell_length_c     9.81608
_cell_angle_alpha  116.88439
_cell_angle_beta   89.99975
_cell_angle_gamma  120.00466
_cell_volume       571.10051
_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
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26405 0.52810 0.29221 1.00000
  Te2 Te 0.73595 0.47190 0.70779 1.00000
  Te3 Te 0.76410 0.52821 0.29477 1.00000
  Te4 Te 0.23590 0.47179 0.70523 1.00000
  Te5 Te 0.76414 0.03058 0.29476 1.00000
  Te6 Te 0.23586 0.96942 0.70524 1.00000
  Te7 Te 0.26645 0.03059 0.29477 1.00000
  Te8 Te 0.73355 0.96941 0.70523 1.00000
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