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Ti2Au

Alexandria ALEX

Alex-ID: agm005542007 · 空间群: C2/m (#12)

基础信息

化学式
Ti2Au
Alex-ID
agm005542007
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
105.35
ų
晶胞参数 a
3.0374
Å
晶胞参数 b
5.2384
Å
晶胞参数 c
7.9462
Å
α 角
118.09
°
β 角
90.00
°
γ 角
106.85
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Au
Ti
4.00 · 66.7%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1341
eV/atom
形成能
-0.2402
eV/atom
校正后总能量
-39.5754
eV
原始总能量
-39.5754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0245
eV
费米能级态密度
5.3750
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_2477_spg12

分解产物

TiAu Ti3Au

计算时间

2023-05-28 15:05:42.978240

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: agm005542007).

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 agm005542007
data_agm005542007
_cell_length_a     3.03745
_cell_length_b     5.23844
_cell_length_c     7.94624
_cell_angle_alpha  118.09192
_cell_angle_beta   90.00000
_cell_angle_gamma  106.85311
_cell_volume       105.34609
_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 0.45377 0.90754 0.20882 1.00000
  Ti2 Ti 0.14918 0.29836 0.54244 1.00000
  Ti3 Ti 0.85082 0.70164 0.45756 1.00000
  Ti4 Ti 0.54623 0.09246 0.79118 1.00000
  Au1 Au 0.84362 0.68723 0.85660 1.00000
  Au2 Au 0.15638 0.31277 0.14340 1.00000
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