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PaTaTiSi2

Alexandria ALEX

Alex-ID: agm005017444 · 空间群: I-4m2 (#119)

基础信息

化学式
PaTaTiSi2
Alex-ID
agm005017444
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
91.58
ų
晶胞参数 a
3.9943
Å
晶胞参数 b
3.9943
Å
晶胞参数 c
6.3972
Å
α 角
108.19
°
β 角
108.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaTaTiSi2
Pa
1.00 · 20.0%
Ta
1.00 · 20.0%
Ti
1.00 · 20.0%
Si
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0696
eV/atom
形成能
-0.5841
eV/atom
校正后总能量
-43.0130
eV
原始总能量
-43.0130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0617
eV
费米能级态密度
4.5704
总磁矩
-0.0002
μB

其他信息

原型 ID

ABCD2_1563_spg119

分解产物

Pa7Si Pa2Ti3Si4 Ta(TiSi)2 Pa2Ta3Si4

计算时间

2022-07-05 03:43:51.035887

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: agm005017444).

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 agm005017444
data_agm005017444
_cell_length_a     3.99433
_cell_length_b     3.99433
_cell_length_c     6.39722
_cell_angle_alpha  108.19143
_cell_angle_beta   108.19143
_cell_angle_gamma  90.00000
_cell_volume       91.57924
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.60243 0.60243 0.20485 1.00000
  Si2 Si 0.39757 0.39757 0.79515 1.00000
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