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Ca3(PuNi)2

Alexandria ALEX

Alex-ID: agm008998580 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(PuNi)2
Alex-ID
agm008998580
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
187.01
ų
晶胞参数 a
6.0551
Å
晶胞参数 b
6.0551
Å
晶胞参数 c
9.1511
Å
α 角
68.17
°
β 角
68.17
°
γ 角
37.30
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(PuNi)2
Ca
3.00 · 42.9%
Pu
2.00 · 28.6%
Ni
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1344
eV/atom
形成能
0.0161
eV/atom
校正后总能量
-46.1252
eV
原始总能量
-46.1252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
20.1447
总磁矩
12.0735
μB

其他信息

原型 ID

A2B2C3_26_spg8

分解产物

PuNi2 Ca Pu

计算时间

2024-03-10 05:04:41.931859

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: agm008998580).

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 agm008998580
data_agm008998580
_cell_length_a     6.05510
_cell_length_b     6.05510
_cell_length_c     9.15106
_cell_angle_alpha  68.16768
_cell_angle_beta   68.16768
_cell_angle_gamma  37.30202
_cell_volume       187.01132
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.66319 0.66319 0.70895 1.00000
  Ca3 Ca 0.33681 0.33681 0.29105 1.00000
  Pu1 Pu 0.12303 0.12303 0.05658 1.00000
  Pu2 Pu 0.87697 0.87697 0.94342 1.00000
  Ni1 Ni 0.65672 0.65672 0.24123 1.00000
  Ni2 Ni 0.34328 0.34328 0.75877 1.00000
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