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Ti4CuRe3

Alexandria ALEX

Alex-ID: agm063672776 · 空间群: I4/mmm (#139)

基础信息

化学式
Ti4CuRe3
Alex-ID
agm063672776
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
120.49
ų
晶胞参数 a
6.9632
Å
晶胞参数 b
6.9632
Å
晶胞参数 c
6.9632
Å
α 角
143.18
°
β 角
143.18
°
γ 角
53.05
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4CuRe3
Ti
4.00 · 50.0%
Cu
1.00 · 12.5%
Re
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-0.3368
eV/atom
校正后总能量
-75.7784
eV
原始总能量
-75.7783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0271
eV
费米能级态密度
4.2202
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Ti2CuRe TiRe

计算时间

2025-02-13 10:38:53

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: agm063672776).

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 agm063672776
data_agm063672776
_cell_length_a     6.96316
_cell_length_b     6.96316
_cell_length_c     6.96316
_cell_angle_alpha  143.18376
_cell_angle_beta   143.18376
_cell_angle_gamma  53.04962
_cell_volume       120.49131
_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 0.87303 0.37303 0.50000 1.00000
  Ti2 Ti 0.12697 0.62697 0.50000 1.00000
  Ti3 Ti 0.62697 0.12697 0.50000 1.00000
  Ti4 Ti 0.37303 0.87303 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.74844 0.74844 0.00000 1.00000
  Re3 Re 0.25156 0.25156 0.00000 1.00000
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