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CaPu3Fe2

Alexandria ALEX

Alex-ID: agm071985644 · 空间群: P6/mmm (#191)

基础信息

化学式
CaPu3Fe2
Alex-ID
agm071985644
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
141.33
ų
晶胞参数 a
6.6582
Å
晶胞参数 b
6.6582
Å
晶胞参数 c
3.6740
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.80
°

组成

元素组成(原子分数)
组成信息
化学式
CaPu3Fe2
Ca
1.00 · 16.7%
Pu
3.00 · 50.0%
Fe
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1989
eV/atom
形成能
0.1666
eV/atom
校正后总能量
-60.9234
eV
原始总能量
-60.9234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
17.5808
总磁矩
-14.3209
μB

其他信息

原型 ID

AB2C3_4640_spg44

分解产物

PuFe2 Ca Pu

计算时间

2025-04-13 18:53:54

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: agm071985644).

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 agm071985644
data_agm071985644
_cell_length_a     6.65815
_cell_length_b     6.65815
_cell_length_c     3.67398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.80443
_cell_volume       141.32772
_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 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.16756 0.83244 0.50000 1.00000
  Fe2 Fe 0.83244 0.16756 0.50000 1.00000
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