Zr2Bi2Te

Alexandria ALEX

Alex-ID: agm003397184 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Zr2Bi2Te

Alex-ID

agm003397184

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

605.72

Å³

晶胞参数 a

5.9687

晶胞参数 b

8.1619

晶胞参数 c

12.4337

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zr2Bi2Te

8.00 · 40.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1971

eV/atom

形成能

-0.3392

eV/atom

校正后总能量

-118.7830

原始总能量

-118.7830

电子结构

间接带隙

0.0000

直接带隙

0.0508

费米能级态密度

9.7239

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_1468_spg62

分解产物

ZrBi2 Zr3Te4 ZrBi

计算时间

2022-02-12 04:03:28.758986

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: agm003397184).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003397184
data_agm003397184
_cell_length_a     5.96870
_cell_length_b     8.16192
_cell_length_c     12.43374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       605.72263
_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
  Zr1 Zr 0.75000 0.39228 0.74302 1.00000
  Zr2 Zr 0.25000 0.10772 0.24302 1.00000
  Zr3 Zr 0.25000 0.60772 0.25698 1.00000
  Zr4 Zr 0.75000 0.89228 0.75698 1.00000
  Zr5 Zr 0.75000 0.87297 0.08000 1.00000
  Zr6 Zr 0.25000 0.62703 0.58000 1.00000
  Zr7 Zr 0.25000 0.12703 0.92000 1.00000
  Zr8 Zr 0.75000 0.37297 0.42000 1.00000
  Bi1 Bi 0.75000 0.66252 0.56697 1.00000
  Bi2 Bi 0.25000 0.83748 0.06697 1.00000
  Bi3 Bi 0.25000 0.33748 0.43303 1.00000
  Bi4 Bi 0.75000 0.16252 0.93303 1.00000
  Bi5 Bi 0.75000 0.11521 0.25123 1.00000
  Bi6 Bi 0.25000 0.38479 0.75123 1.00000
  Bi7 Bi 0.25000 0.88479 0.74877 1.00000
  Bi8 Bi 0.75000 0.61521 0.24877 1.00000
  Te1 Te 0.75000 0.13204 0.58727 1.00000
  Te2 Te 0.25000 0.36796 0.08727 1.00000
  Te3 Te 0.25000 0.86796 0.41273 1.00000
  Te4 Te 0.75000 0.63204 0.91273 1.00000

获取直接链接