导航

HEAS Data Platform · 材料科学计算数据库

Pa4PtRh12

Alexandria ALEX

Alex-ID: agm006014099 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Pa4PtRh12
Alex-ID
agm006014099
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
293.13
ų
晶胞参数 a
7.2481
Å
晶胞参数 b
7.2481
Å
晶胞参数 c
7.2481
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Pa4PtRh12
Pa
4.00 · 23.5%
Pt
1.00 · 5.9%
Rh
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.2144
eV/atom
形成能
-0.6523
eV/atom
校正后总能量
-143.3888
eV
原始总能量
-143.3887
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
23.2281
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C12_32_spg229

分解产物

Pa2PtRh5 PaRh3 Rh

计算时间

2023-08-08 11:13:56.872647

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: agm006014099).

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 agm006014099
data_agm006014099
_cell_length_a     7.24815
_cell_length_b     7.24815
_cell_length_c     7.24815
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       293.12911
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 0.50000 0.50000 0.50000 1.00000
  Pa4 Pa 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.30015 0.30015 1.00000
  Rh2 Rh 1.00000 0.69985 0.69985 1.00000
  Rh3 Rh 0.69985 0.69985 1.00000 1.00000
  Rh4 Rh 0.30015 0.30015 0.00000 1.00000
  Rh5 Rh 0.30015 1.00000 0.30015 1.00000
  Rh6 Rh 0.69985 0.00000 0.69985 1.00000
  Rh7 Rh 0.50000 0.25000 0.75000 1.00000
  Rh8 Rh 0.50000 0.75000 0.25000 1.00000
  Rh9 Rh 0.75000 0.25000 0.50000 1.00000
  Rh10 Rh 0.25000 0.75000 0.50000 1.00000
  Rh11 Rh 0.75000 0.50000 0.25000 1.00000
  Rh12 Rh 0.25000 0.50000 0.75000 1.00000
获取直接链接