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Ti2Cu3Ag

Alexandria ALEX

Alex-ID: agm016842055 · 空间群: Fmmm (#69)

基础信息

化学式
Ti2Cu3Ag
Alex-ID
agm016842055
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
173.00
ų
晶胞参数 a
8.7687
Å
晶胞参数 b
8.0249
Å
晶胞参数 c
5.0974
Å
α 角
80.51
°
β 角
64.51
°
γ 角
34.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Cu3Ag
Ti
4.00 · 33.3%
Cu
6.00 · 50.0%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0780
eV/atom
形成能
0.0056
eV/atom
校正后总能量
-62.1743
eV
原始总能量
-62.1743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
9.7072
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_862_spg69

分解产物

Ti3Cu4 Ag Cu

计算时间

2025-04-14 14:08:12

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: agm016842055).

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 agm016842055
data_agm016842055
_cell_length_a     8.76869
_cell_length_b     8.02485
_cell_length_c     5.09742
_cell_angle_alpha  80.50774
_cell_angle_beta   64.50730
_cell_angle_gamma  34.98496
_cell_volume       172.99686
_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 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.24645 0.75355 0.75355 1.00000
  Ti3 Ti 0.75000 0.75000 0.75000 1.00000
  Ti4 Ti 0.75355 0.24645 0.24645 1.00000
  Cu1 Cu 0.83741 0.32500 0.67500 1.00000
  Cu2 Cu 0.67500 0.16259 0.83741 1.00000
  Cu3 Cu 0.16259 0.67500 0.32500 1.00000
  Cu4 Cu 0.32500 0.83741 0.16259 1.00000
  Cu5 Cu 0.16221 0.16221 0.83779 1.00000
  Cu6 Cu 0.83779 0.83779 0.16221 1.00000
  Ag1 Ag 0.66654 0.66654 0.33346 1.00000
  Ag2 Ag 0.33346 0.33346 0.66654 1.00000
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