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Ca5PuN4

Alexandria ALEX

Alex-ID: agm006069080 · 空间群: C2/m (#12)

基础信息

化学式
Ca5PuN4
Alex-ID
agm006069080
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
191.74
ų
晶胞参数 a
3.5474
Å
晶胞参数 b
7.2011
Å
晶胞参数 c
7.8850
Å
α 角
102.00
°
β 角
103.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5PuN4
Ca
5.00 · 50.0%
Pu
1.00 · 10.0%
N
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0634
eV/atom
形成能
-1.0236
eV/atom
校正后总能量
-66.3880
eV
原始总能量
-66.3880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
8.8010
总磁矩
3.8356
μB

其他信息

原型 ID

AB4C5_9_spg12

分解产物

CaPuN2 Ca2N

计算时间

2023-10-17 17:47:23

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: agm006069080).

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 agm006069080
data_agm006069080
_cell_length_a     3.54736
_cell_length_b     7.20109
_cell_length_c     7.88498
_cell_angle_alpha  102.00142
_cell_angle_beta   102.99960
_cell_angle_gamma  90.00001
_cell_volume       191.73760
_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
  Ca1 Ca 0.84060 0.69790 0.68121 1.00000
  Ca2 Ca 0.83465 0.14663 0.66929 1.00000
  Ca3 Ca 0.16535 0.85337 0.33071 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.15940 0.30210 0.31879 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  N1 N 0.34902 0.92949 0.69803 1.00000
  N2 N 0.00061 0.77497 0.00122 1.00000
  N3 N 0.65098 0.07051 0.30197 1.00000
  N4 N 0.99939 0.22503 0.99878 1.00000
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