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Pa(H2N)6

Alexandria ALEX

Alex-ID: agm006114446 · 空间群: R-3 (#148)

基础信息

化学式
Pa(H2N)6
Alex-ID
agm006114446
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
196.62
ų
晶胞参数 a
6.9298
Å
晶胞参数 b
6.9299
Å
晶胞参数 c
6.9299
Å
α 角
52.98
°
β 角
52.98
°
γ 角
52.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(H2N)6
Pa
1.00 · 5.3%
H
12.00 · 63.2%
N
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2028
eV/atom
形成能
-0.5275
eV/atom
校正后总能量
-106.1124
eV
原始总能量
-106.1124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1692
eV
费米能级态密度
2.5399
总磁矩
0.8448
μB

其他信息

原型 ID

AB6C12_97_spg148

分解产物

H3N Pa7N12 N2

计算时间

2023-07-11 09:01:34.641721

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: agm006114446).

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 agm006114446
data_agm006114446
_cell_length_a     6.92984
_cell_length_b     6.92986
_cell_length_c     6.92989
_cell_angle_alpha  52.98311
_cell_angle_beta   52.98306
_cell_angle_gamma  52.98331
_cell_volume       196.61565
_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 0.00000 1.00000
  H1 H 0.44891 0.00227 0.35666 1.00000
  H2 H 0.00227 0.35666 0.44892 1.00000
  H3 H 0.35666 0.44892 0.00227 1.00000
  H4 H 0.55109 0.99773 0.64334 1.00000
  H5 H 0.99773 0.64334 0.55108 1.00000
  H6 H 0.64334 0.55108 0.99773 1.00000
  H7 H 0.13016 0.84840 0.42253 1.00000
  H8 H 0.57746 0.86983 0.15160 1.00000
  H9 H 0.15160 0.57746 0.86984 1.00000
  H10 H 0.86984 0.15160 0.57747 1.00000
  H11 H 0.42254 0.13017 0.84840 1.00000
  H12 H 0.84840 0.42254 0.13016 1.00000
  N1 N 0.96304 0.19627 0.60889 1.00000
  N2 N 0.80373 0.39111 0.03696 1.00000
  N3 N 0.39111 0.03697 0.80373 1.00000
  N4 N 0.03696 0.80373 0.39111 1.00000
  N5 N 0.19627 0.60889 0.96304 1.00000
  N6 N 0.60889 0.96303 0.19627 1.00000
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