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Ti4Zn3Re

Alexandria ALEX

Alex-ID: agm047679254 · 空间群: Pmmm (#47)

基础信息

化学式
Ti4Zn3Re
Alex-ID
agm047679254
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
123.98
ų
晶胞参数 a
3.1888
Å
晶胞参数 b
4.4199
Å
晶胞参数 c
8.7964
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4Zn3Re
Ti
4.00 · 50.0%
Zn
3.00 · 37.5%
Re
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0065
eV/atom
形成能
-0.2729
eV/atom
校正后总能量
-50.0454
eV
原始总能量
-50.0454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2130
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C4_311_spg25

分解产物

Ti6Zn5Re Ti3Zn2Re

计算时间

2024-09-25 05:54:08.733856

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: agm047679254).

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 agm047679254
data_agm047679254
_cell_length_a     3.18878
_cell_length_b     4.41994
_cell_length_c     8.79635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.97779
_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 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.75938 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.50000 0.24062 1.00000
  Zn1 Zn 0.50000 0.00000 0.24865 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.75135 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
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