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ThIn7Pt2

Alexandria ALEX

Alex-ID: agm044730147 · 空间群: I4/mmm (#139)

基础信息

化学式
ThIn7Pt2
Alex-ID
agm044730147
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
240.19
ų
晶胞参数 a
4.6979
Å
晶胞参数 b
4.6979
Å
晶胞参数 c
11.3777
Å
α 角
78.11
°
β 角
101.89
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
ThIn7Pt2
Th
1.00 · 10.0%
In
7.00 · 70.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.4100
eV/atom
校正后总能量
-43.0857
eV
原始总能量
-43.0857
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.5456
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1867_spg139

分解产物

In2Pt ThInPt In

计算时间

2025-02-26 22:53:51

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: agm044730147).

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 agm044730147
data_agm044730147
_cell_length_a     4.69787
_cell_length_b     4.69787
_cell_length_c     11.37774
_cell_angle_alpha  78.10810
_cell_angle_beta   101.89190
_cell_angle_gamma  89.93196
_cell_volume       240.19403
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.25000 0.25000 0.00000 1.00000
  In3 In 0.75000 0.75000 0.00000 1.00000
  In4 In 0.39326 0.10670 0.28569 1.00000
  In5 In 0.89330 0.60674 0.28569 1.00000
  In6 In 0.60674 0.89330 0.71431 1.00000
  In7 In 0.10670 0.39326 0.71431 1.00000
  Pt1 Pt 0.67348 0.32652 0.84789 1.00000
  Pt2 Pt 0.32652 0.67348 0.15211 1.00000
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