导航

HEAS Data Platform · 材料科学计算数据库

CePuNp2O8

Alexandria ALEX

Alex-ID: agm061942015 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
CePuNp2O8
Alex-ID
agm061942015
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
159.30
ų
晶胞参数 a
6.6322
Å
晶胞参数 b
6.6322
Å
晶胞参数 c
6.6322
Å
α 角
131.70
°
β 角
131.70
°
γ 角
70.70
°

组成

元素组成（原子分数）
组成信息
化学式
CePuNp2O8
Ce
1.00 · 8.3%
Pu
1.00 · 8.3%
Np
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-3.6373
eV/atom
校正后总能量
-129.4606
eV
原始总能量
-123.8423
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
27.1957
总磁矩
-4.5814
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

CeNp2O6 Ce2NpO6 PuNpO4

计算时间

2024-12-20 05:00:23

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: agm061942015).

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 agm061942015
data_agm061942015
_cell_length_a     6.63224
_cell_length_b     6.63224
_cell_length_c     6.63224
_cell_angle_alpha  131.70216
_cell_angle_beta   131.70216
_cell_angle_gamma  70.69985
_cell_volume       159.30005
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Np1 Np 0.75000 0.25000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  O1 O 0.12624 0.13176 0.50897 1.00000
  O2 O 0.62279 0.61726 0.49103 1.00000
  O3 O 0.86824 0.87376 0.49103 1.00000
  O4 O 0.38274 0.37721 0.50897 1.00000
  O5 O 0.12624 0.61726 0.99447 1.00000
  O6 O 0.62279 0.13176 0.00553 1.00000
  O7 O 0.38274 0.87376 0.00553 1.00000
  O8 O 0.86824 0.37721 0.99447 1.00000
获取直接链接