导航

HEAS Data Platform · 材料科学计算数据库

Pa2Si4Rh3

Alexandria ALEX

Alex-ID: agm003334286 · 空间群: Cmce (#64)

基础信息

化学式
Pa2Si4Rh3
Alex-ID
agm003334286
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
297.47
ų
晶胞参数 a
5.6156
Å
晶胞参数 b
7.3589
Å
晶胞参数 c
7.7266
Å
α 角
90.00
°
β 角
111.31
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Si4Rh3
Pa
4.00 · 22.2%
Si
8.00 · 44.4%
Rh
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-0.8579
eV/atom
校正后总能量
-140.9295
eV
原始总能量
-140.9295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
9.8410
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_75_spg64

分解产物

PaSi2Rh Pa(SiRh)2

计算时间

2022-01-30 04:20:33.149491

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: agm003334286).

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 agm003334286
data_agm003334286
_cell_length_a     5.61563
_cell_length_b     7.35890
_cell_length_c     7.72662
_cell_angle_alpha  90.00000
_cell_angle_beta   111.30881
_cell_angle_gamma  90.00000
_cell_volume       297.47277
_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 0.10550 0.59171 0.21099 1.00000
  Pa2 Pa 0.89450 0.40829 0.78901 1.00000
  Pa3 Pa 0.39450 0.09171 0.78901 1.00000
  Pa4 Pa 0.60550 0.90829 0.21099 1.00000
  Si1 Si 0.68953 0.75000 0.87906 1.00000
  Si2 Si 0.81047 0.25000 0.12094 1.00000
  Si3 Si 0.31047 0.25000 0.12094 1.00000
  Si4 Si 0.18953 0.75000 0.87906 1.00000
  Si5 Si 0.17944 0.98139 0.35889 1.00000
  Si6 Si 0.82056 0.01861 0.64111 1.00000
  Si7 Si 0.32056 0.48139 0.64111 1.00000
  Si8 Si 0.67944 0.51861 0.35889 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.51959 0.75000 0.53919 1.00000
  Rh4 Rh 0.98041 0.25000 0.46081 1.00000
  Rh5 Rh 0.48041 0.25000 0.46081 1.00000
  Rh6 Rh 0.01959 0.75000 0.53919 1.00000
获取直接链接