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Pa2H5N2

Alexandria ALEX

Alex-ID: agm007140223 · 空间群: P1 (#1)

基础信息

化学式
Pa2H5N2
Alex-ID
agm007140223
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
181.80
ų
晶胞参数 a
3.5896
Å
晶胞参数 b
6.8072
Å
晶胞参数 c
7.9305
Å
α 角
76.81
°
β 角
78.94
°
γ 角
76.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2H5N2
Pa
4.00 · 22.2%
H
10.00 · 55.6%
N
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3601
eV/atom
形成能
-0.6001
eV/atom
校正后总能量
-113.0045
eV
原始总能量
-113.0045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0231
eV
费米能级态密度
12.2728
总磁矩
1.7989
μB

其他信息

原型 ID

A2B2C5_1525_spg1

分解产物

H9N PaH4 PaH2N

计算时间

2024-01-27 21:33:18.015483

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: agm007140223).

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 agm007140223
data_agm007140223
_cell_length_a     3.58961
_cell_length_b     6.80722
_cell_length_c     7.93052
_cell_angle_alpha  76.81325
_cell_angle_beta   78.93745
_cell_angle_gamma  76.98254
_cell_volume       181.79877
_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 0.71446 0.65962 0.78393 1.00000
  Pa2 Pa 0.28781 0.28843 0.08413 1.00000
  Pa3 Pa 0.39853 0.56527 0.41969 1.00000
  Pa4 Pa 0.99623 0.17637 0.71683 1.00000
  H1 H 0.21426 0.82559 0.60639 1.00000
  H2 H 0.30410 0.88499 0.10737 1.00000
  H3 H 0.56937 0.99268 0.72868 1.00000
  H4 H 0.45584 0.05802 0.41990 1.00000
  H5 H 0.97689 0.93070 0.27068 1.00000
  H6 H 0.88114 0.14011 0.99662 1.00000
  H7 H 0.80219 0.71937 0.49265 1.00000
  H8 H 0.77137 0.20496 0.40213 1.00000
  H9 H 0.77649 0.65656 0.09597 1.00000
  H10 H 0.09683 0.83059 0.87972 1.00000
  N1 N 0.27233 0.91680 0.23205 1.00000
  N2 N 0.47326 0.21126 0.40474 1.00000
  N3 N 0.34934 0.41216 0.75553 1.00000
  N4 N 0.65956 0.52653 0.10299 1.00000
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