Na2SmNpO6

Alexandria ALEX

Alex-ID: agm058045367 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Na2SmNpO6

Alex-ID

agm058045367

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

148.06

Å³

晶胞参数 a

6.0281

晶胞参数 b

6.0281

晶胞参数 c

6.0281

α 角

58.08

β 角

58.08

γ 角

58.08

组成

元素组成（原子分数）

组成信息

化学式

Na2SmNpO6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-3.0164

eV/atom

校正后总能量

-80.2155

原始总能量

-76.0017

电子结构

间接带隙

1.2596

直接带隙

1.2640

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_438_spg1

分解产物

Na2SmNpO6

计算时间

2024-11-08 13:02:21.763346

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: agm058045367).

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 agm058045367
data_agm058045367
_cell_length_a     6.02809
_cell_length_b     6.02809
_cell_length_c     6.02809
_cell_angle_alpha  58.07566
_cell_angle_beta   58.07566
_cell_angle_gamma  58.07566
_cell_volume       148.05589
_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
  Na1 Na 0.54652 0.54652 0.54652 1.00000
  Na2 Na 0.04092 0.04092 0.04092 1.00000
  Sm1 Sm 0.81558 0.81558 0.81558 1.00000
  Np1 Np 0.31969 0.31969 0.31969 1.00000
  O1 O 0.99022 0.18459 0.56117 1.00000
  O2 O 0.56117 0.99022 0.18459 1.00000
  O3 O 0.18459 0.56117 0.99022 1.00000
  O4 O 0.10163 0.65248 0.44828 1.00000
  O5 O 0.44828 0.10163 0.65248 1.00000
  O6 O 0.65248 0.44828 0.10163 1.00000

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