Sm3Pu2(CoO4)3

Alexandria ALEX

Alex-ID: agm021369834 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Sm3Pu2(CoO4)3

Alex-ID

agm021369834

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,109.48

Å³

晶胞参数 a

11.2957

晶胞参数 b

11.2957

晶胞参数 c

11.2957

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Sm3Pu2(CoO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-2.9789

eV/atom

校正后总能量

-733.1274

原始总能量

-676.9294

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

78.8618

总磁矩

8.0000

μB

其他信息

原型 ID

A2B3C3D12_2_spg230

分解产物

Sm6PuO12 PuO2 CoO

计算时间

2024-12-22 15:52:43

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: agm021369834).

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 agm021369834
data_agm021369834
_cell_length_a     11.29572
_cell_length_b     11.29572
_cell_length_c     11.29572
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1109.47958
_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
  Sm1 Sm 0.37500 0.75000 0.12500 1.00000
  Sm2 Sm 0.62500 0.25000 0.87500 1.00000
  Sm3 Sm 0.12500 0.25000 0.37500 1.00000
  Sm4 Sm 0.75000 0.12500 0.37500 1.00000
  Sm5 Sm 0.25000 0.37500 0.12500 1.00000
  Sm6 Sm 0.87500 0.75000 0.62500 1.00000
  Sm7 Sm 0.25000 0.87500 0.62500 1.00000
  Sm8 Sm 0.75000 0.62500 0.87500 1.00000
  Sm9 Sm 0.37500 0.12500 0.25000 1.00000
  Sm10 Sm 0.62500 0.87500 0.75000 1.00000
  Sm11 Sm 0.12500 0.37500 0.75000 1.00000
  Sm12 Sm 0.87500 0.62500 0.25000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.00000 0.00000 0.00000 1.00000
  Pu5 Pu 0.00000 0.50000 0.00000 1.00000
  Pu6 Pu 0.50000 0.00000 0.50000 1.00000
  Pu7 Pu 0.00000 0.50000 0.50000 1.00000
  Pu8 Pu 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.62500 0.75000 0.37500 1.00000
  Co2 Co 0.37500 0.25000 0.62500 1.00000
  Co3 Co 0.87500 0.25000 0.12500 1.00000
  Co4 Co 0.75000 0.37500 0.62500 1.00000
  Co5 Co 0.25000 0.62500 0.37500 1.00000
  Co6 Co 0.12500 0.75000 0.87500 1.00000
  Co7 Co 0.25000 0.12500 0.87500 1.00000
  Co8 Co 0.75000 0.87500 0.12500 1.00000
  Co9 Co 0.12500 0.87500 0.25000 1.00000
  Co10 Co 0.87500 0.12500 0.75000 1.00000
  Co11 Co 0.37500 0.62500 0.75000 1.00000
  Co12 Co 0.62500 0.37500 0.25000 1.00000
  O1 O 0.32118 0.91475 0.28607 1.00000
  O2 O 0.67882 0.08525 0.71393 1.00000
  O3 O 0.12868 0.03511 0.21393 1.00000
  O4 O 0.17882 0.46489 0.59357 1.00000
  O5 O 0.58525 0.90643 0.37132 1.00000
  O6 O 0.46489 0.37132 0.28607 1.00000
  O7 O 0.87132 0.96489 0.78607 1.00000
  O8 O 0.82118 0.53511 0.40643 1.00000
  O9 O 0.41475 0.09357 0.62868 1.00000
  O10 O 0.53511 0.62868 0.71393 1.00000
  O11 O 0.37132 0.58525 0.90643 1.00000
  O12 O 0.46489 0.59357 0.17882 1.00000
  O13 O 0.58525 0.17882 0.21393 1.00000
  O14 O 0.62868 0.41475 0.09357 1.00000
  O15 O 0.53511 0.40643 0.82118 1.00000
  O16 O 0.41475 0.82118 0.78607 1.00000
  O17 O 0.03511 0.21393 0.12868 1.00000
  O18 O 0.91475 0.12868 0.59357 1.00000
  O19 O 0.96489 0.78607 0.87132 1.00000
  O20 O 0.08525 0.87132 0.40643 1.00000
  O21 O 0.91475 0.28607 0.32118 1.00000
  O22 O 0.03511 0.32118 0.90643 1.00000
  O23 O 0.08525 0.71393 0.67882 1.00000
  O24 O 0.96489 0.67882 0.09357 1.00000
  O25 O 0.59357 0.17882 0.46489 1.00000
  O26 O 0.28607 0.46489 0.37132 1.00000
  O27 O 0.40643 0.82118 0.53511 1.00000
  O28 O 0.71393 0.53511 0.62868 1.00000
  O29 O 0.28607 0.32118 0.91475 1.00000
  O30 O 0.59357 0.91475 0.12868 1.00000
  O31 O 0.71393 0.67882 0.08525 1.00000
  O32 O 0.40643 0.08525 0.87132 1.00000
  O33 O 0.21393 0.12868 0.03511 1.00000
  O34 O 0.90643 0.03511 0.32118 1.00000
  O35 O 0.78607 0.87132 0.96489 1.00000
  O36 O 0.09357 0.96489 0.67882 1.00000
  O37 O 0.90643 0.37132 0.58525 1.00000
  O38 O 0.21393 0.58525 0.17882 1.00000
  O39 O 0.09357 0.62868 0.41475 1.00000
  O40 O 0.78607 0.41475 0.82118 1.00000
  O41 O 0.12868 0.59357 0.91475 1.00000
  O42 O 0.87132 0.40643 0.08525 1.00000
  O43 O 0.32118 0.90643 0.03511 1.00000
  O44 O 0.67882 0.09357 0.96489 1.00000
  O45 O 0.17882 0.21393 0.58525 1.00000
  O46 O 0.82118 0.78607 0.41475 1.00000
  O47 O 0.37132 0.28607 0.46489 1.00000
  O48 O 0.62868 0.71393 0.53511 1.00000

获取直接链接