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Cs2Hf2Te6Pb

Alexandria ALEX

Alex-ID: agm032186433 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Hf2Te6Pb
Alex-ID
agm032186433
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
449.99
ų
晶胞参数 a
7.5858
Å
晶胞参数 b
7.5858
Å
晶胞参数 c
9.3486
Å
α 角
83.09
°
β 角
96.91
°
γ 角
59.56
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Hf2Te6Pb
Cs
2.00 · 18.2%
Hf
2.00 · 18.2%
Te
6.00 · 54.5%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0041
eV/atom
形成能
-0.8667
eV/atom
校正后总能量
-53.7118
eV
原始总能量
-53.7118
eV

电子结构

间接带隙
1.3316
eV
直接带隙
1.3842
eV
费米能级态密度
-0.0010
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_365_spg12

分解产物

Cs2HfTe3 Cs(HfTe2)4 Cs4Hf3Te14 TePb

计算时间

2025-01-16 09:46:38

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: agm032186433).

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 agm032186433
data_agm032186433
_cell_length_a     7.58576
_cell_length_b     7.58576
_cell_length_c     9.34857
_cell_angle_alpha  83.08695
_cell_angle_beta   96.91305
_cell_angle_gamma  59.56297
_cell_volume       449.99063
_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
  Cs1 Cs 0.84326 0.84326 0.00000 1.00000
  Cs2 Cs 0.15674 0.15674 0.00000 1.00000
  Hf1 Hf 0.33386 0.33386 0.50000 1.00000
  Hf2 Hf 0.66614 0.66614 0.50000 1.00000
  Te1 Te 0.31621 0.68379 0.31391 1.00000
  Te2 Te 0.57891 0.05443 0.31702 1.00000
  Te3 Te 0.68379 0.31621 0.68609 1.00000
  Te4 Te 0.94557 0.42109 0.31702 1.00000
  Te5 Te 0.42109 0.94557 0.68298 1.00000
  Te6 Te 0.05443 0.57891 0.68298 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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