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TaTi4

Alexandria ALEX

Alex-ID: agm005545238 · 空间群: P2/c (#13)

基础信息

化学式
TaTi4
Alex-ID
agm005545238
元素数
2
位点数
10
空间群
P2/c (#13)
晶系
monoclinic
体积
177.75
ų
晶胞参数 a
5.1438
Å
晶胞参数 b
5.2675
Å
晶胞参数 c
7.2167
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.63
°

组成

元素组成(原子分数)
组成信息
化学式
TaTi4
Ta
2.00 · 20.0%
Ti
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.1854
eV/atom
形成能
0.1854
eV/atom
校正后总能量
-85.0110
eV
原始总能量
-85.0110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0130
eV
费米能级态密度
12.2784
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_496_spg13

分解产物

Ti Ta

计算时间

2023-05-29 03:15:47.195441

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: agm005545238).

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 agm005545238
data_agm005545238
_cell_length_a     5.14377
_cell_length_b     5.26754
_cell_length_c     7.21673
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.62850
_cell_volume       177.74912
_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
  Ta1 Ta 0.25000 0.00000 0.87903 1.00000
  Ta2 Ta 0.75000 0.00000 0.12097 1.00000
  Ti1 Ti 0.02293 0.25307 0.44209 1.00000
  Ti2 Ti 0.56565 0.66890 0.82041 1.00000
  Ti3 Ti 0.43435 0.33110 0.17959 1.00000
  Ti4 Ti 0.97707 0.74693 0.55791 1.00000
  Ti5 Ti 0.93435 0.33110 0.82041 1.00000
  Ti6 Ti 0.52293 0.25307 0.55791 1.00000
  Ti7 Ti 0.47707 0.74693 0.44209 1.00000
  Ti8 Ti 0.06565 0.66890 0.17959 1.00000
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