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TaTi2Zn3

Alexandria ALEX

Alex-ID: agm005771407 · 空间群: P4/mmm (#123)

基础信息

化学式
TaTi2Zn3
Alex-ID
agm005771407
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
94.46
ų
晶胞参数 a
2.8372
Å
晶胞参数 b
2.8372
Å
晶胞参数 c
11.7344
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
TaTi2Zn3
Ta
1.00 · 16.7%
Ti
2.00 · 33.3%
Zn
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0297
eV/atom
形成能
-0.1256
eV/atom
校正后总能量
-32.2308
eV
原始总能量
-32.2308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
3.1709
总磁矩
1.1827
μB

其他信息

原型 ID

AB2C3_2916_spg44

分解产物

TiZn2 TiZn Ta

计算时间

2023-08-25 06:50:36.772224

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: agm005771407).

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 agm005771407
data_agm005771407
_cell_length_a     2.83716
_cell_length_b     2.83716
_cell_length_c     11.73441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.45572
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.83559 1.00000
  Ti2 Ti 0.50000 0.50000 0.16441 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.67068 1.00000
  Zn3 Zn 0.00000 0.00000 0.32932 1.00000
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