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Pa2PtRh2

Alexandria ALEX

Alex-ID: agm005882895 · 空间群: C2/m (#12)

基础信息

化学式
Pa2PtRh2
Alex-ID
agm005882895
元素数
3
位点数
5
空间群
C2/m (#12)
晶系
monoclinic
体积
102.83
ų
晶胞参数 a
3.8641
Å
晶胞参数 b
3.8641
Å
晶胞参数 c
7.2450
Å
α 角
77.29
°
β 角
77.30
°
γ 角
89.87
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2PtRh2
Pa
2.00 · 40.0%
Pt
1.00 · 20.0%
Rh
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.2073
eV/atom
形成能
-0.6755
eV/atom
校正后总能量
-43.1656
eV
原始总能量
-43.1656
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0430
eV
费米能级态密度
5.2156
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_106_spg139

分解产物

Pa3Rh4 Pa3Pt3Rh PaRh2

计算时间

2023-08-04 06:44:04.606443

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: agm005882895).

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 agm005882895
data_agm005882895
_cell_length_a     3.86414
_cell_length_b     3.86411
_cell_length_c     7.24501
_cell_angle_alpha  77.29422
_cell_angle_beta   77.29659
_cell_angle_gamma  89.86853
_cell_volume       102.82557
_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 0.61818 0.61817 0.78931 1.00000
  Pa2 Pa 0.38182 0.38183 0.21069 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75158 0.24842 0.50000 1.00000
  Rh2 Rh 0.24842 0.75158 0.50000 1.00000
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