CsPu(H2N)4

Alexandria ALEX

Alex-ID: agm006779201 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsPu(H2N)4

Alex-ID

agm006779201

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

387.55

Å³

晶胞参数 a

9.9572

晶胞参数 b

9.9572

晶胞参数 c

6.0263

α 角

81.41

β 角

81.41

γ 角

135.18

组成

元素组成（原子分数）

组成信息

化学式

CsPu(H2N)4

2.00 · 7.1%

16.00 · 57.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0453

eV/atom

形成能

-0.6171

eV/atom

校正后总能量

-163.1123

原始总能量

-163.1123

电子结构

间接带隙

0.0000

直接带隙

0.0364

费米能级态密度

13.2317

总磁矩

9.9550

μB

其他信息

原型 ID

ABC4D8_15_spg15

分解产物

CsH5N2 PuN H3N

计算时间

2024-08-26 08:41:02.515256

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: agm006779201).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006779201
data_agm006779201
_cell_length_a     9.95721
_cell_length_b     9.95721
_cell_length_c     6.02633
_cell_angle_alpha  81.41453
_cell_angle_beta   81.41453
_cell_angle_gamma  135.17690
_cell_volume       387.55075
_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
  Cs1 Cs 0.69485 0.30515 0.75000 1.00000
  Cs2 Cs 0.30515 0.69485 0.25000 1.00000
  Pu1 Pu 0.06527 0.93473 0.25000 1.00000
  Pu2 Pu 0.93473 0.06527 0.75000 1.00000
  H1 H 0.69522 0.65320 0.72641 1.00000
  H2 H 0.79625 0.51718 0.21241 1.00000
  H3 H 0.88019 0.73059 0.81657 1.00000
  H4 H 0.34680 0.30478 0.77359 1.00000
  H5 H 0.97785 0.34520 0.97364 1.00000
  H6 H 0.65480 0.02215 0.52636 1.00000
  H7 H 0.26941 0.11981 0.68343 1.00000
  H8 H 0.51718 0.79625 0.71241 1.00000
  H9 H 0.48282 0.20375 0.28759 1.00000
  H10 H 0.73059 0.88019 0.31657 1.00000
  H11 H 0.34520 0.97785 0.47364 1.00000
  H12 H 0.02215 0.65480 0.02636 1.00000
  H13 H 0.65320 0.69522 0.22641 1.00000
  H14 H 0.11981 0.26941 0.18343 1.00000
  H15 H 0.20375 0.48282 0.78759 1.00000
  H16 H 0.30478 0.34680 0.27359 1.00000
  N1 N 0.94855 0.63480 0.18922 1.00000
  N2 N 0.85145 0.77092 0.67934 1.00000
  N3 N 0.63480 0.94855 0.68922 1.00000
  N4 N 0.22908 0.14855 0.82066 1.00000
  N5 N 0.77092 0.85145 0.17934 1.00000
  N6 N 0.36520 0.05145 0.31078 1.00000
  N7 N 0.14855 0.22908 0.32066 1.00000
  N8 N 0.05145 0.36520 0.81078 1.00000

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