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Pa3SiH7

Alexandria ALEX

Alex-ID: agm073027860 · 空间群: R3m (#160)

基础信息

化学式
Pa3SiH7
Alex-ID
agm073027860
元素数
3
位点数
11
空间群
R3m (#160)
晶系
trigonal
体积
121.37
ų
晶胞参数 a
5.0435
Å
晶胞参数 b
5.0435
Å
晶胞参数 c
5.0435
Å
α 角
78.41
°
β 角
78.41
°
γ 角
78.41
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3SiH7
Pa
3.00 · 27.3%
Si
1.00 · 9.1%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.3044
eV/atom
形成能
-0.1959
eV/atom
校正后总能量
-58.7525
eV
原始总能量
-58.7525
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
6.9800
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_337_spg160

分解产物

PaSiH PaH3

计算时间

2024-10-29 00:02:04

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: agm073027860).

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 agm073027860
data_agm073027860
_cell_length_a     5.04352
_cell_length_b     5.04352
_cell_length_c     5.04352
_cell_angle_alpha  78.40508
_cell_angle_beta   78.40508
_cell_angle_gamma  78.40508
_cell_volume       121.37389
_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 0.48085 0.98258 0.48085 1.00000
  Pa2 Pa 0.98258 0.48085 0.48085 1.00000
  Pa3 Pa 0.48085 0.48085 0.98258 1.00000
  Si1 Si 0.07623 0.07623 0.07623 1.00000
  H1 H 0.31962 0.69473 0.31962 1.00000
  H2 H 0.69473 0.31962 0.31962 1.00000
  H3 H 0.31962 0.31962 0.69473 1.00000
  H4 H 0.71317 0.71317 0.17742 1.00000
  H5 H 0.71317 0.17742 0.71317 1.00000
  H6 H 0.17742 0.71317 0.71317 1.00000
  H7 H 0.76398 0.76398 0.76398 1.00000
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