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Ca7Pu2

Alexandria ALEX

Alex-ID: agm009399863 · 空间群: C2/m (#12)

基础信息

化学式
Ca7Pu2
Alex-ID
agm009399863
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
340.54
ų
晶胞参数 a
5.7181
Å
晶胞参数 b
6.9089
Å
晶胞参数 c
9.8103
Å
α 角
85.73
°
β 角
73.41
°
γ 角
66.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ca7Pu2
Ca
7.00 · 77.8%
Pu
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1930
eV/atom
形成能
0.1930
eV/atom
校正后总能量
-40.9409
eV
原始总能量
-40.9409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
25.4607
总磁矩
13.6113
μB

其他信息

原型 ID

A2B7_153_spg69

分解产物

Pu Ca

计算时间

2024-05-28 15:13:38.558218

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: agm009399863).

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 agm009399863
data_agm009399863
_cell_length_a     5.71813
_cell_length_b     6.90889
_cell_length_c     9.81030
_cell_angle_alpha  85.73462
_cell_angle_beta   73.40520
_cell_angle_gamma  66.60052
_cell_volume       340.53962
_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 0.42712 0.93084 0.21518 1.00000
  Ca2 Ca 0.57288 0.06916 0.78482 1.00000
  Ca3 Ca 0.33771 0.63793 0.68567 1.00000
  Ca4 Ca 0.66229 0.36207 0.31433 1.00000
  Ca5 Ca 0.10024 0.22662 0.57242 1.00000
  Ca6 Ca 0.89976 0.77338 0.42758 1.00000
  Ca7 Ca 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.23404 0.46576 0.06707 1.00000
  Pu2 Pu 0.76596 0.53424 0.93293 1.00000
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