导航

HEAS Data Platform · 材料科学计算数据库

Ce3(PuMn)4

Alexandria ALEX

Alex-ID: agm009804269 · 空间群: P-1 (#2)

基础信息

化学式
Ce3(PuMn)4
Alex-ID
agm009804269
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
231.74
ų
晶胞参数 a
4.9520
Å
晶胞参数 b
4.2965
Å
晶胞参数 c
11.3001
Å
α 角
86.26
°
β 角
78.96
°
γ 角
99.28
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3(PuMn)4
Ce
3.00 · 27.3%
Pu
4.00 · 36.4%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1284
eV/atom
形成能
0.1142
eV/atom
校正后总能量
-110.5515
eV
原始总能量
-110.5515
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
19.8260
总磁矩
17.0093
μB

其他信息

原型 ID

A3B4C4_6_spg12

分解产物

Ce6Pu Pu Mn

计算时间

2024-03-31 08:48:29

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: agm009804269).

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 agm009804269
data_agm009804269
_cell_length_a     4.95204
_cell_length_b     4.29651
_cell_length_c     11.30012
_cell_angle_alpha  86.25587
_cell_angle_beta   78.95837
_cell_angle_gamma  99.28023
_cell_volume       231.73670
_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 0.17643 0.16372 0.68584 1.00000
  Ce2 Ce 0.82357 0.83628 0.31416 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.67966 0.37087 0.87027 1.00000
  Pu2 Pu 0.32034 0.62913 0.12973 1.00000
  Pu3 Pu 0.30670 0.17981 0.38145 1.00000
  Pu4 Pu 0.69330 0.82019 0.61855 1.00000
  Mn1 Mn 0.36058 0.68146 0.86208 1.00000
  Mn2 Mn 0.25514 0.65635 0.47938 1.00000
  Mn3 Mn 0.74486 0.34365 0.52062 1.00000
  Mn4 Mn 0.63942 0.31854 0.13792 1.00000
获取直接链接