CsPu2(PN3)2

Alexandria ALEX

Alex-ID: agm004576409 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CsPu2(PN3)2

Alex-ID

agm004576409

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

186.95

Å³

晶胞参数 a

6.1380

晶胞参数 b

6.4013

晶胞参数 c

6.4184

α 角

118.01

β 角

90.00

γ 角

61.35

组成

元素组成（原子分数）

组成信息

化学式

CsPu2(PN3)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2501

eV/atom

形成能

-0.7991

eV/atom

校正后总能量

-96.8450

原始总能量

-96.8450

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

11.3705

总磁矩

6.9990

μB

其他信息

原型 ID

AB2C2D6_23_spg12

分解产物

Pu3PN5 Cs3P6N11 Pu2N3 Cs2P3

计算时间

2022-06-24 07:28:15.004151

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: agm004576409).

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

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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 agm004576409
data_agm004576409
_cell_length_a     6.13802
_cell_length_b     6.40134
_cell_length_c     6.41837
_cell_angle_alpha  118.01479
_cell_angle_beta   90.00148
_cell_angle_gamma  61.35031
_cell_volume       186.94552
_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 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.81457 0.37086 0.79962 1.00000
  Pu2 Pu 0.18543 0.62914 0.20038 1.00000
  P1 P 0.10681 0.78635 0.83041 1.00000
  P2 P 0.89319 0.21365 0.16959 1.00000
  N1 N 0.39545 0.63115 0.86626 1.00000
  N2 N 0.02665 0.36880 0.13370 1.00000
  N3 N 0.07515 0.84965 0.61139 1.00000
  N4 N 0.97335 0.63120 0.86630 1.00000
  N5 N 0.92485 0.15035 0.38861 1.00000
  N6 N 0.60455 0.36885 0.13374 1.00000

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