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TiNi2Pt3

Alexandria ALEX

Alex-ID: agm005705718 · 空间群: Cmcm (#63)

基础信息

化学式
TiNi2Pt3
Alex-ID
agm005705718
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
172.46
ų
晶胞参数 a
4.7811
Å
晶胞参数 b
5.4963
Å
晶胞参数 c
7.1150
Å
α 角
112.72
°
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
TiNi2Pt3
Ti
2.00 · 16.7%
Ni
4.00 · 33.3%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1937
eV/atom
形成能
-0.3634
eV/atom
校正后总能量
-79.8138
eV
原始总能量
-79.8138
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0158
eV
费米能级态密度
16.1680
总磁矩
1.4379
μB

其他信息

原型 ID

AB2C3_678_spg63

分解产物

TiPt3 Ni

计算时间

2023-08-25 07:19:36.315656

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: agm005705718).

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 agm005705718
data_agm005705718
_cell_length_a     4.78111
_cell_length_b     5.49627
_cell_length_c     7.11504
_cell_angle_alpha  112.72092
_cell_angle_beta   89.99989
_cell_angle_gamma  90.00000
_cell_volume       172.46146
_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 0.75000 0.35302 0.70603 1.00000
  Ti2 Ti 0.25000 0.64698 0.29397 1.00000
  Ni1 Ni 1.00000 0.73404 0.00000 1.00000
  Ni2 Ni 0.50000 0.26596 0.00000 1.00000
  Ni3 Ni 0.00000 0.26596 0.00000 1.00000
  Ni4 Ni 0.50000 0.73404 0.00000 1.00000
  Pt1 Pt 0.75000 0.86281 0.72563 1.00000
  Pt2 Pt 0.25000 0.13719 0.27437 1.00000
  Pt3 Pt 0.75000 0.92315 0.35414 1.00000
  Pt4 Pt 0.25000 0.07685 0.64586 1.00000
  Pt5 Pt 0.75000 0.43099 0.35414 1.00000
  Pt6 Pt 0.25000 0.56902 0.64586 1.00000
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