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ZrTl2CuTe4

Alexandria ALEX

Alex-ID: agm004859934 · 空间群: P2/m (#10)

基础信息

化学式
ZrTl2CuTe4
Alex-ID
agm004859934
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
247.10
ų
晶胞参数 a
4.0657
Å
晶胞参数 b
8.5075
Å
晶胞参数 c
7.5764
Å
α 角
70.55
°
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
ZrTl2CuTe4
Zr
1.00 · 12.5%
Tl
2.00 · 25.0%
Cu
1.00 · 12.5%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0954
eV/atom
形成能
-0.3837
eV/atom
校正后总能量
-33.0768
eV
原始总能量
-33.0768
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
3.0459
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

ZrTe5 Tl(CuTe)2 ZrTlCuTe3 Tl2Te

计算时间

2022-07-14 08:42:57.640196

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: agm004859934).

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 agm004859934
data_agm004859934
_cell_length_a     4.06570
_cell_length_b     8.50752
_cell_length_c     7.57641
_cell_angle_alpha  70.54842
_cell_angle_beta   89.99974
_cell_angle_gamma  89.99968
_cell_volume       247.10344
_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 0.49999 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.67302 0.78918 1.00000
  Te2 Te 1.00000 0.32698 0.21082 1.00000
  Te3 Te 0.50000 0.71868 0.27927 1.00000
  Te4 Te 0.50000 0.28132 0.72073 1.00000
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