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CePu(ClF3)2

Alexandria ALEX

Alex-ID: agm004941925 · 空间群: Fm-3m (#225)

基础信息

化学式
CePu(ClF3)2
Alex-ID
agm004941925
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
180.47
ų
晶胞参数 a
6.3387
Å
晶胞参数 b
6.3475
Å
晶胞参数 c
6.3413
Å
α 角
60.01
°
β 角
60.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePu(ClF3)2
Ce
1.00 · 10.0%
Pu
1.00 · 10.0%
Cl
2.00 · 20.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2176
eV/atom
形成能
-3.3270
eV/atom
校正后总能量
-64.5666
eV
原始总能量
-64.5666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
22.2685
总磁矩
5.3304
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Ce4F15 PuCl5 Pu4F15

计算时间

2023-01-11 02:34:17.674172

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: agm004941925).

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 agm004941925
data_agm004941925
_cell_length_a     6.33869
_cell_length_b     6.34749
_cell_length_c     6.34134
_cell_angle_alpha  60.01329
_cell_angle_beta   60.01082
_cell_angle_gamma  90.00317
_cell_volume       180.47356
_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 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24997 0.75008 0.49996 1.00000
  Cl2 Cl 0.75003 0.24992 0.50004 1.00000
  F1 F 0.25267 0.74732 0.99999 1.00000
  F2 F 0.74732 0.74730 0.00008 1.00000
  F3 F 0.25272 0.25271 0.49465 1.00000
  F4 F 0.74733 0.25268 0.00001 1.00000
  F5 F 0.25268 0.25270 0.99992 1.00000
  F6 F 0.74728 0.74729 0.50535 1.00000
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