导航

HEAS Data Platform · 材料科学计算数据库

Pu2H7N

Alexandria ALEX

Alex-ID: agm006208486 · 空间群: C2 (#5)

基础信息

化学式
Pu2H7N
Alex-ID
agm006208486
元素数
3
位点数
10
空间群
C2 (#5)
晶系
monoclinic
体积
92.16
ų
晶胞参数 a
4.8099
Å
晶胞参数 b
4.8186
Å
晶胞参数 c
4.0451
Å
α 角
85.63
°
β 角
94.35
°
γ 角
98.90
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2H7N
H
7.00 · 70.0%
N
1.00 · 10.0%
Pu
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2161
eV/atom
形成能
-0.3488
eV/atom
校正后总能量
-62.7821
eV
原始总能量
-62.7821
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
14.2463
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C7_710_spg12

分解产物

PuHN PuH3 H3N

计算时间

2024-01-01 08:24:42

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: agm006208486).

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 agm006208486
data_agm006208486
_cell_length_a     4.80987
_cell_length_b     4.81860
_cell_length_c     4.04511
_cell_angle_alpha  85.63352
_cell_angle_beta   94.35003
_cell_angle_gamma  98.90431
_cell_volume       92.15885
_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
  H1 H 0.31293 0.92566 0.26322 1.00000
  H2 H 0.01805 0.81502 0.73997 1.00000
  H3 H 0.54338 0.69408 0.72970 1.00000
  H4 H 0.96044 0.29344 0.21219 1.00000
  H5 H 0.05837 0.44151 0.49733 1.00000
  H6 H 0.43168 0.40083 0.25258 1.00000
  H7 H 0.91122 0.34356 0.78294 1.00000
  N1 N 0.83720 0.21917 0.99727 1.00000
  Pu1 Pu 0.35615 0.18557 0.76351 1.00000
  Pu2 Pu 0.80296 0.73857 0.22945 1.00000
获取直接链接