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Sr2ZnBiTe5

Alexandria ALEX

Alex-ID: agm005160239 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Sr2ZnBiTe5
Alex-ID
agm005160239
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
604.58
ų
晶胞参数 a
4.4587
Å
晶胞参数 b
10.1931
Å
晶胞参数 c
13.6328
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.63
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2ZnBiTe5
Sr
4.00 · 22.2%
Zn
2.00 · 11.1%
Bi
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0934
eV/atom
形成能
-0.8515
eV/atom
校正后总能量
-63.8194
eV
原始总能量
-63.8194
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
11.6472
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

Te ZnTe SrTe Bi2Te3

计算时间

2023-01-19 23:31:30.907291

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: agm005160239).

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 agm005160239
data_agm005160239
_cell_length_a     4.45873
_cell_length_b     10.19306
_cell_length_c     13.63280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63350
_cell_volume       604.58369
_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
  Sr1 Sr 0.87970 0.75940 0.83793 1.00000
  Sr2 Sr 0.11012 0.22023 0.69012 1.00000
  Sr3 Sr 0.12030 0.24060 0.33793 1.00000
  Sr4 Sr 0.88988 0.77977 0.19012 1.00000
  Zn1 Zn 0.55734 0.11468 0.91748 1.00000
  Zn2 Zn 0.44266 0.88532 0.41748 1.00000
  Bi1 Bi 0.79759 0.59519 0.53461 1.00000
  Bi2 Bi 0.20241 0.40481 0.03461 1.00000
  Te1 Te 0.35256 0.70512 0.01578 1.00000
  Te2 Te 0.69234 0.38469 0.86597 1.00000
  Te3 Te 0.48999 0.97998 0.74874 1.00000
  Te4 Te 0.28400 0.56800 0.69471 1.00000
  Te5 Te 0.96935 0.93871 0.51864 1.00000
  Te6 Te 0.64744 0.29488 0.51578 1.00000
  Te7 Te 0.30766 0.61531 0.36597 1.00000
  Te8 Te 0.51001 0.02002 0.24874 1.00000
  Te9 Te 0.71600 0.43200 0.19471 1.00000
  Te10 Te 0.03065 0.06129 0.01864 1.00000
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