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Ca3(PuIr2)2

Alexandria ALEX

Alex-ID: agm005668987 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(PuIr2)2
Alex-ID
agm005668987
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
212.95
ų
晶胞参数 a
4.3122
Å
晶胞参数 b
5.9214
Å
晶胞参数 c
9.1433
Å
α 角
100.85
°
β 角
90.00
°
γ 角
111.35
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(PuIr2)2
Ca
3.00 · 33.3%
Pu
2.00 · 22.2%
Ir
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0788
eV/atom
形成能
-0.3724
eV/atom
校正后总能量
-73.4654
eV
原始总能量
-73.4654
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
12.9092
总磁矩
8.8647
μB

其他信息

原型 ID

A2B3C4_361_spg12

分解产物

Ca2PuIr2 PuIr2

计算时间

2023-06-26 19:26:47.458399

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: agm005668987).

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 agm005668987
data_agm005668987
_cell_length_a     4.31220
_cell_length_b     5.92135
_cell_length_c     9.14333
_cell_angle_alpha  100.85364
_cell_angle_beta   90.00000
_cell_angle_gamma  111.35360
_cell_volume       212.94843
_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 0.37102 0.74204 0.61102 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.62898 0.25796 0.38898 1.00000
  Pu1 Pu 0.32994 0.65988 0.21463 1.00000
  Pu2 Pu 0.67006 0.34012 0.78537 1.00000
  Ir1 Ir 0.71163 0.42326 0.09393 1.00000
  Ir2 Ir 0.08476 0.16953 0.62024 1.00000
  Ir3 Ir 0.91524 0.83047 0.37976 1.00000
  Ir4 Ir 0.28837 0.57674 0.90607 1.00000
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