导航

HEAS Data Platform · 材料科学计算数据库

Ti2Pd4Pt5

Alexandria ALEX

Alex-ID: agm005684089 · 空间群: Immm (#71)

基础信息

化学式
Ti2Pd4Pt5
Alex-ID
agm005684089
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
182.23
ų
晶胞参数 a
4.3937
Å
晶胞参数 b
6.9610
Å
晶胞参数 c
6.9609
Å
α 角
67.73
°
β 角
71.60
°
γ 角
71.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2Pd4Pt5
Ti
2.00 · 18.2%
Pd
4.00 · 36.4%
Pt
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2944
eV/atom
形成能
-0.3121
eV/atom
校正后总能量
-70.4340
eV
原始总能量
-70.4340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0155
eV
费米能级态密度
6.7190
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_160_spg71

分解产物

Ti3PdPt8 Ti(Pd3Pt)2 TiPt3

计算时间

2023-06-22 16:24:03.881460

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: agm005684089).

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 agm005684089
data_agm005684089
_cell_length_a     4.39371
_cell_length_b     6.96096
_cell_length_c     6.96090
_cell_angle_alpha  67.72716
_cell_angle_beta   71.60287
_cell_angle_gamma  71.60300
_cell_volume       182.22641
_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 0.85571 0.14429 0.14430 1.00000
  Ti2 Ti 0.14429 0.85571 0.85570 1.00000
  Pd1 Pd 0.37536 0.62464 0.62464 1.00000
  Pd2 Pd 1.00000 0.28329 0.71672 1.00000
  Pd3 Pd 0.62464 0.37536 0.37536 1.00000
  Pd4 Pd 0.00000 0.71671 0.28328 1.00000
  Pt1 Pt 0.74605 0.58974 0.91816 1.00000
  Pt2 Pt 0.25395 0.41026 0.08184 1.00000
  Pt3 Pt 0.74606 0.91815 0.58973 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.25394 0.08185 0.41027 1.00000
获取直接链接