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ZrTe8

Alexandria ALEX

Alex-ID: agm005503581 · 空间群: I4/mmm (#139)

基础信息

化学式
ZrTe8
Alex-ID
agm005503581
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
351.66
ų
晶胞参数 a
9.3210
Å
晶胞参数 b
9.3210
Å
晶胞参数 c
9.3210
Å
α 角
93.01
°
β 角
93.01
°
γ 角
153.51
°

组成

元素组成(原子分数)
组成信息
化学式
ZrTe8
Zr
1.00 · 11.1%
Te
8.00 · 88.9%

能量与稳定性

凸包上方能量
0.2452
eV/atom
形成能
-0.0909
eV/atom
校正后总能量
-34.4999
eV
原始总能量
-34.4999
eV

电子结构

间接带隙
0.0949
eV
直接带隙
0.1169
eV
费米能级态密度
2.9893
总磁矩
0.0000
μB

其他信息

原型 ID

AB8_32_spg139

分解产物

ZrTe5 Te

计算时间

2023-03-19 16:21:13.370409

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: agm005503581).

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 agm005503581
data_agm005503581
_cell_length_a     9.32103
_cell_length_b     9.32103
_cell_length_c     9.32103
_cell_angle_alpha  93.01009
_cell_angle_beta   93.01009
_cell_angle_gamma  153.50540
_cell_volume       351.66025
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.35142 0.64858 0.00000 1.00000
  Te2 Te 0.64858 0.35142 0.00000 1.00000
  Te3 Te 0.00000 0.23601 0.23601 1.00000
  Te4 Te 0.64858 0.64858 0.29715 1.00000
  Te5 Te 0.23601 0.00000 0.23601 1.00000
  Te6 Te 0.35142 0.35142 0.70285 1.00000
  Te7 Te 0.00000 0.76399 0.76399 1.00000
  Te8 Te 0.76399 0.00000 0.76399 1.00000
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