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Zr3TiSe6

Alexandria ALEX

Alex-ID: agm013541663 · 空间群: R-3 (#148)

基础信息

化学式
Zr3TiSe6
Alex-ID
agm013541663
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
226.14
ų
晶胞参数 a
7.2743
Å
晶胞参数 b
7.2743
Å
晶胞参数 c
7.2743
Å
α 角
52.79
°
β 角
52.79
°
γ 角
52.79
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3TiSe6
Zr
3.00 · 30.0%
Ti
1.00 · 10.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0085
eV/atom
形成能
-1.3160
eV/atom
校正后总能量
-67.6428
eV
原始总能量
-67.6428
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
5.8869
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C6_12_spg139

分解产物

Zr13Se24 Zr3Se4 Ti3Se4

计算时间

2025-03-24 12:36:56

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: agm013541663).

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 agm013541663
data_agm013541663
_cell_length_a     7.27432
_cell_length_b     7.27432
_cell_length_c     7.27432
_cell_angle_alpha  52.78710
_cell_angle_beta   52.78710
_cell_angle_gamma  52.78710
_cell_volume       226.13673
_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 0.66519 0.66519 0.66519 1.00000
  Zr2 Zr 0.33481 0.33481 0.33481 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.42198 0.76067 0.08737 1.00000
  Se2 Se 0.08737 0.42198 0.76067 1.00000
  Se3 Se 0.76067 0.08737 0.42198 1.00000
  Se4 Se 0.57802 0.23933 0.91263 1.00000
  Se5 Se 0.23933 0.91263 0.57802 1.00000
  Se6 Se 0.91263 0.57802 0.23933 1.00000
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