Pt2Rh3

Alexandria ALEX

Alex-ID: agm010154772 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pt2Rh3

Alex-ID

agm010154772

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

295.37

Å³

晶胞参数 a

3.8772

晶胞参数 b

5.5317

晶胞参数 c

13.7720

α 角

90.00

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

Pt2Rh3

8.00 · 40.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0139

eV/atom

形成能

0.0014

eV/atom

校正后总能量

-136.8936

原始总能量

-136.8936

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

29.7893

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3_265_spg96

分解产物

Pt3Rh2 PtRh2

计算时间

2024-11-01 03:08:41.745021

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: agm010154772).

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 agm010154772
data_agm010154772
_cell_length_a     3.87718
_cell_length_b     5.53170
_cell_length_c     13.77198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.37295
_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
  Pt1 Pt 0.75000 0.87212 0.05123 1.00000
  Pt2 Pt 0.75000 0.37212 0.44877 1.00000
  Pt3 Pt 0.25000 0.12788 0.94877 1.00000
  Pt4 Pt 0.25000 0.62788 0.55123 1.00000
  Pt5 Pt 0.75000 0.37370 0.65259 1.00000
  Pt6 Pt 0.75000 0.87370 0.84741 1.00000
  Pt7 Pt 0.25000 0.62630 0.34741 1.00000
  Pt8 Pt 0.25000 0.12630 0.15259 1.00000
  Rh1 Rh 0.75000 0.37732 0.85104 1.00000
  Rh2 Rh 0.75000 0.87732 0.64896 1.00000
  Rh3 Rh 0.25000 0.62268 0.14896 1.00000
  Rh4 Rh 0.25000 0.12268 0.35104 1.00000
  Rh5 Rh 0.75000 0.37547 0.24783 1.00000
  Rh6 Rh 0.75000 0.87547 0.25217 1.00000
  Rh7 Rh 0.25000 0.62453 0.75217 1.00000
  Rh8 Rh 0.25000 0.12453 0.74783 1.00000
  Rh9 Rh 0.75000 0.37822 0.04978 1.00000
  Rh10 Rh 0.75000 0.87822 0.45022 1.00000
  Rh11 Rh 0.25000 0.62178 0.95022 1.00000
  Rh12 Rh 0.25000 0.12178 0.54978 1.00000

获取直接链接