Ce4PuGa

Alexandria ALEX

Alex-ID: agm005752841 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ce4PuGa

Alex-ID

agm005752841

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

608.47

Å³

晶胞参数 a

7.6920

晶胞参数 b

9.6112

晶胞参数 c

9.0149

α 角

90.00

β 角

90.00

γ 角

65.92

组成

元素组成（原子分数）

组成信息

化学式

Ce4PuGa

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1395

eV/atom

形成能

-0.0942

eV/atom

校正后总能量

-166.6466

原始总能量

-166.6466

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

50.6406

总磁矩

10.2406

μB

其他信息

原型 ID

ABC4_2659_spg14

分解产物

Ce6Pu Ce6PuGa2 Pu

计算时间

2023-08-05 06:11:13.093701

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: agm005752841).

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 agm005752841
data_agm005752841
_cell_length_a     7.69203
_cell_length_b     9.61121
_cell_length_c     9.01490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  65.91973
_cell_volume       608.46979
_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 0.23742 0.98287 0.55390 1.00000
  Ce2 Ce 0.88922 0.09209 0.85242 1.00000
  Ce3 Ce 0.54611 0.11552 0.13110 1.00000
  Ce4 Ce 0.46335 0.26049 0.75631 1.00000
  Ce5 Ce 0.03665 0.23951 0.25631 1.00000
  Ce6 Ce 0.95389 0.38448 0.63110 1.00000
  Ce7 Ce 0.61078 0.40791 0.35242 1.00000
  Ce8 Ce 0.73742 0.48287 0.94610 1.00000
  Ce9 Ce 0.26258 0.51713 0.05390 1.00000
  Ce10 Ce 0.38922 0.59209 0.64758 1.00000
  Ce11 Ce 0.04611 0.61552 0.36890 1.00000
  Ce12 Ce 0.96335 0.76049 0.74369 1.00000
  Ce13 Ce 0.53665 0.73951 0.24369 1.00000
  Ce14 Ce 0.45389 0.88448 0.86890 1.00000
  Ce15 Ce 0.11078 0.90791 0.14758 1.00000
  Ce16 Ce 0.76258 0.01713 0.44610 1.00000
  Pu1 Pu 0.73781 0.24815 0.59535 1.00000
  Pu2 Pu 0.76219 0.25185 0.09535 1.00000
  Pu3 Pu 0.23781 0.74815 0.90465 1.00000
  Pu4 Pu 0.26219 0.75185 0.40465 1.00000
  Ga1 Ga 0.15903 0.22762 0.94009 1.00000
  Ga2 Ga 0.34097 0.27238 0.44009 1.00000
  Ga3 Ga 0.65903 0.72762 0.55991 1.00000
  Ga4 Ga 0.84097 0.77238 0.05991 1.00000

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