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K2Hf2Te6Pd

Alexandria ALEX

Alex-ID: agm004587785 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
K2Hf2Te6Pd
Alex-ID
agm004587785
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
374.32
ų
晶胞参数 a
7.1704
Å
晶胞参数 b
7.1704
Å
晶胞参数 c
8.7684
Å
α 角
97.79
°
β 角
97.79
°
γ 角
120.35
°

组成

元素组成（原子分数）
组成信息
化学式
K2Hf2Te6Pd
K
2.00 · 18.2%
Hf
2.00 · 18.2%
Te
6.00 · 54.5%
Pd
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0863
eV/atom
形成能
-0.7520
eV/atom
校正后总能量
-54.4260
eV
原始总能量
-54.4260
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
6.7912
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

K(HfTe2)4 K4HfTe4 KHfTe3Pd Te2Pd

计算时间

2022-06-23 21:54:05.491290

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: agm004587785).

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 agm004587785
data_agm004587785
_cell_length_a     7.17037
_cell_length_b     7.17037
_cell_length_c     8.76845
_cell_angle_alpha  97.79215
_cell_angle_beta   97.79215
_cell_angle_gamma  120.34558
_cell_volume       374.32426
_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 0.83774 0.16226 0.00000 1.00000
  K2 K 0.16226 0.83774 0.00000 1.00000
  Hf1 Hf 0.32413 0.67587 0.50000 1.00000
  Hf2 Hf 0.67587 0.32413 0.50000 1.00000
  Te1 Te 0.73827 0.73827 0.67966 1.00000
  Te2 Te 0.08039 0.40454 0.69888 1.00000
  Te3 Te 0.26173 0.26173 0.32034 1.00000
  Te4 Te 0.40454 0.08039 0.69888 1.00000
  Te5 Te 0.91961 0.59546 0.30112 1.00000
  Te6 Te 0.59546 0.91961 0.30112 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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