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Th2Ni3Pt

Alexandria ALEX

Alex-ID: agm003427828 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Th2Ni3Pt
Alex-ID
agm003427828
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
234.05
ų
晶胞参数 a
5.8710
Å
晶胞参数 b
5.8710
Å
晶胞参数 c
7.8603
Å
α 角
107.98
°
β 角
107.98
°
γ 角
100.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2Ni3Pt
Th
4.00 · 33.3%
Ni
6.00 · 50.0%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0799
eV/atom
形成能
-0.6100
eV/atom
校正后总能量
-83.8888
eV
原始总能量
-83.8888
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
12.8254
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_194_spg69

分解产物

Th2Ni7 Th3Ni5 ThPt

计算时间

2022-02-13 18:10:23.713263

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: agm003427828).

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 agm003427828
data_agm003427828
_cell_length_a     5.87102
_cell_length_b     5.87102
_cell_length_c     7.86027
_cell_angle_alpha  107.97508
_cell_angle_beta   107.97508
_cell_angle_gamma  100.00115
_cell_volume       234.05488
_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
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.75424 0.75424 0.00000 1.00000
  Th3 Th 0.75000 0.25000 0.50000 1.00000
  Th4 Th 0.24576 0.24576 1.00000 1.00000
  Ni1 Ni 0.32886 0.84469 0.17355 1.00000
  Ni2 Ni 0.15531 0.67114 0.82645 1.00000
  Ni3 Ni 0.67114 0.15531 0.82645 1.00000
  Ni4 Ni 0.84469 0.32886 0.17355 1.00000
  Ni5 Ni 0.15297 0.15297 0.30593 1.00000
  Ni6 Ni 0.84703 0.84703 0.69407 1.00000
  Pt1 Pt 0.66351 0.66351 0.32701 1.00000
  Pt2 Pt 0.33649 0.33649 0.67299 1.00000
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