导航

HEAS Data Platform · 材料科学计算数据库

K3DyHo3Te8

Alexandria ALEX

Alex-ID: agm004700569 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K3DyHo3Te8
Alex-ID
agm004700569
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
564.83
ų
晶胞参数 a
8.7535
Å
晶胞参数 b
8.7589
Å
晶胞参数 c
9.8961
Å
α 角
116.28
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
K3DyHo3Te8
K
3.00 · 20.0%
Dy
1.00 · 6.7%
Ho
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-1.3154
eV/atom
校正后总能量
-66.5102
eV
原始总能量
-66.5102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5455
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

K3Dy(HoTe3)2 KHoTe2 DyTe3 Ho2Te3

计算时间

2023-02-08 16:20:06.718041

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: agm004700569).

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 agm004700569
data_agm004700569
_cell_length_a     8.75349
_cell_length_b     8.75894
_cell_length_c     9.89609
_cell_angle_alpha  116.27965
_cell_angle_beta   89.99831
_cell_angle_gamma  119.98807
_cell_volume       564.82672
_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
  Dy1 Dy 0.00000 0.00000 0.50000 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
  Te1 Te 0.26393 0.52787 0.29190 1.00000
  Te2 Te 0.73607 0.47213 0.70810 1.00000
  Te3 Te 0.76248 0.52494 0.29227 1.00000
  Te4 Te 0.23752 0.47506 0.70773 1.00000
  Te5 Te 0.76240 0.02959 0.29222 1.00000
  Te6 Te 0.23760 0.97041 0.70778 1.00000
  Te7 Te 0.26716 0.02957 0.29223 1.00000
  Te8 Te 0.73284 0.97043 0.70777 1.00000
获取直接链接