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Ge2Bi2Te5

Alexandria ALEX

Alex-ID: agm002152161 · 空间群: P-3m1 (#164)

基础信息

化学式
Ge2Bi2Te5
Alex-ID
agm002152161
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
292.24
ų
晶胞参数 a
4.3202
Å
晶胞参数 b
4.3202
Å
晶胞参数 c
18.0801
Å
α 角
90.00
°
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
Ge2Bi2Te5
Ge
2.00 · 22.2%
Te
5.00 · 55.6%
Bi
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0357
eV/atom
形成能
-0.1398
eV/atom
校正后总能量
-33.9633
eV
原始总能量
-33.9632
eV

电子结构

间接带隙
0.1123
eV
直接带隙
0.3470
eV
费米能级态密度
0.0262
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_10_spg164

分解产物

Bi2Te3 GeTe

计算时间

2018-06-05 21:28:07

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: agm002152161).

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 agm002152161
data_agm002152161
_cell_length_a     4.32019
_cell_length_b     4.32019
_cell_length_c     18.08011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.23888
_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
  Ge1 Ge 0.00000 0.00000 0.66162 1.00000
  Ge2 Ge 0.00000 0.00000 0.33838 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.66667 0.33333 0.21649 1.00000
  Te3 Te 0.33333 0.66667 0.78351 1.00000
  Te4 Te 0.66667 0.33333 0.58452 1.00000
  Te5 Te 0.33333 0.66667 0.41548 1.00000
  Bi1 Bi 0.66667 0.33333 0.88325 1.00000
  Bi2 Bi 0.33333 0.66667 0.11675 1.00000
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