Ti2PtRh5

Alexandria ALEX

Alex-ID: agm046547583 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ti2PtRh5

Alex-ID

agm046547583

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

115.67

Å³

晶胞参数 a

5.4615

晶胞参数 b

5.4615

晶胞参数 c

5.4615

α 角

119.72

β 角

119.72

γ 角

90.48

组成

元素组成（原子分数）

组成信息

化学式

Ti2PtRh5

2.00 · 25.0%

1.00 · 12.5%

5.00 · 62.5%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-0.6835

eV/atom

校正后总能量

-64.1032

原始总能量

-64.1032

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.6759

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_257_spg139

分解产物

Ti2PtRh5

计算时间

2024-09-25 05:39:00.126115

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: agm046547583).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm046547583
data_agm046547583
_cell_length_a     5.46150
_cell_length_b     5.46150
_cell_length_c     5.46150
_cell_angle_alpha  119.72371
_cell_angle_beta   119.72371
_cell_angle_gamma  90.47922
_cell_volume       115.66840
_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 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
  Rh5 Rh 0.50000 0.50000 0.00000 1.00000

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