Ti3(Cu2Ni)2

Alexandria ALEX

Alex-ID: agm005653449 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ti3(Cu2Ni)2

Alex-ID

agm005653449

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

239.26

Å³

晶胞参数 a

4.4882

晶胞参数 b

7.4963

晶胞参数 c

7.4963

α 角

74.22

β 角

82.30

γ 角

82.30

组成

元素组成（原子分数）

组成信息

化学式

Ti3(Cu2Ni)2

6.00 · 33.3%

8.00 · 44.4%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.1160

eV/atom

形成能

-0.1096

eV/atom

校正后总能量

-105.7576

原始总能量

-105.7576

电子结构

间接带隙

0.0000

直接带隙

0.0147

费米能级态密度

15.4379

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_422_spg15

分解产物

Ti3(Cu2Ni)2

计算时间

2023-06-29 04:51:16.466899

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: agm005653449).

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 agm005653449
data_agm005653449
_cell_length_a     4.48824
_cell_length_b     7.49630
_cell_length_c     7.49630
_cell_angle_alpha  74.21939
_cell_angle_beta   82.29941
_cell_angle_gamma  82.29942
_cell_volume       239.25832
_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
  Ti1 Ti 0.07988 0.96376 0.70333 1.00000
  Ti2 Ti 0.42012 0.29667 0.03624 1.00000
  Ti3 Ti 0.92012 0.03624 0.29667 1.00000
  Ti4 Ti 0.57988 0.70333 0.96376 1.00000
  Ti5 Ti 0.25000 0.38489 0.61511 1.00000
  Ti6 Ti 0.75000 0.61511 0.38489 1.00000
  Cu1 Cu 0.52776 0.07404 0.81524 1.00000
  Cu2 Cu 0.97224 0.18476 0.92596 1.00000
  Cu3 Cu 0.47224 0.92596 0.18476 1.00000
  Cu4 Cu 0.02776 0.81524 0.07404 1.00000
  Cu5 Cu 0.62927 0.84357 0.60079 1.00000
  Cu6 Cu 0.87073 0.39921 0.15643 1.00000
  Cu7 Cu 0.37073 0.15643 0.39921 1.00000
  Cu8 Cu 0.12927 0.60079 0.84357 1.00000
  Ni1 Ni 0.19079 0.73897 0.48660 1.00000
  Ni2 Ni 0.30921 0.51340 0.26103 1.00000
  Ni3 Ni 0.80921 0.26103 0.51340 1.00000
  Ni4 Ni 0.69079 0.48660 0.73897 1.00000

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