Rb2Ca4Sm3Pu(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010342886 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Rb2Ca4Sm3Pu(Ni2O9)2

Alex-ID

agm010342886

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

444.16

Å³

晶胞参数 a

3.7598

晶胞参数 b

7.9390

晶胞参数 c

15.1785

α 角

98.55

β 角

97.46

γ 角

89.96

组成

元素组成（原子分数）

组成信息

化学式

Rb2Ca4Sm3Pu(Ni2O9)2

2.00 · 6.3%

4.00 · 12.5%

3.00 · 9.4%

1.00 · 3.1%

4.00 · 12.5%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.2431

eV/atom

形成能

-2.3529

eV/atom

校正后总能量

-226.1219

原始总能量

-204.8247

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

12.3847

总磁矩

10.9375

μB

其他信息

原型 ID

AB2C3D4E4F18_2_spg1

分解产物

Rb3PuO5 Ca3PuO6 RbO4 CaO Sm2O3 NiO

计算时间

2024-06-01 09:44:07.464407

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: agm010342886).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010342886
data_agm010342886
_cell_length_a     3.75985
_cell_length_b     7.93905
_cell_length_c     15.17855
_cell_angle_alpha  98.55042
_cell_angle_beta   97.46172
_cell_angle_gamma  89.95828
_cell_volume       444.16439
_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
  Rb1 Rb 0.95970 0.98502 0.97145 1.00000
  Rb2 Rb 0.99622 0.50034 0.03033 1.00000
  Ca1 Ca 0.54946 0.24032 0.15274 1.00000
  Ca2 Ca 0.55390 0.83344 0.16676 1.00000
  Ca3 Ca 0.39970 0.65585 0.85299 1.00000
  Ca4 Ca 0.38999 0.23612 0.83443 1.00000
  Sm1 Sm 0.66303 0.86959 0.40500 1.00000
  Sm2 Sm 0.66549 0.35733 0.40796 1.00000
  Sm3 Sm 0.26001 0.13930 0.58965 1.00000
  Pu1 Pu 0.25934 0.65227 0.58566 1.00000
  Ni1 Ni 0.08849 0.57082 0.27169 1.00000
  Ni2 Ni 0.10308 0.08087 0.27990 1.00000
  Ni3 Ni 0.82889 0.42168 0.71733 1.00000
  Ni4 Ni 0.83994 0.91640 0.73960 1.00000
  O1 O 0.60818 0.59221 0.33038 1.00000
  O2 O 0.61782 0.08486 0.30753 1.00000
  O3 O 0.11272 0.33089 0.30870 1.00000
  O4 O 0.10291 0.82954 0.27657 1.00000
  O5 O 0.31723 0.42030 0.69495 1.00000
  O6 O 0.29748 0.88333 0.65629 1.00000
  O7 O 0.81212 0.65552 0.68473 1.00000
  O8 O 0.82818 0.16382 0.71547 1.00000
  O9 O 0.48049 0.74463 0.00948 1.00000
  O10 O 0.47226 0.24733 0.99378 1.00000
  O11 O 0.60656 0.53810 0.18114 1.00000
  O12 O 0.04362 0.06270 0.14886 1.00000
  O13 O 0.89803 0.47485 0.84937 1.00000
  O14 O 0.38277 0.93446 0.82113 1.00000
  O15 O 0.71986 0.64420 0.51103 1.00000
  O16 O 0.71535 0.14656 0.50479 1.00000
  O17 O 0.22030 0.41789 0.51258 1.00000
  O18 O 0.20689 0.86943 0.48771 1.00000

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