RbNaNp2Cl8

Alexandria ALEX

Alex-ID: agm004913985 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

RbNaNp2Cl8

Alex-ID

agm004913985

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

409.91

Å³

晶胞参数 a

7.0002

晶胞参数 b

6.7910

晶胞参数 c

8.6453

α 角

89.19

β 角

90.54

γ 角

85.98

组成

元素组成（原子分数）

组成信息

化学式

RbNaNp2Cl8

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0309

eV/atom

形成能

-2.1554

eV/atom

校正后总能量

-64.0636

原始总能量

-64.0635

电子结构

间接带隙

0.1212

直接带隙

0.1481

费米能级态密度

11.6478

总磁矩

8.0000

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

Rb2NpCl5 NpCl3 NaCl

计算时间

2023-01-01 22:22:55.418146

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: agm004913985).

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 agm004913985
data_agm004913985
_cell_length_a     7.00017
_cell_length_b     6.79096
_cell_length_c     8.64529
_cell_angle_alpha  89.19092
_cell_angle_beta   90.54107
_cell_angle_gamma  85.98372
_cell_volume       409.90629
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50008 0.50034 0.75650 1.00000
  Np2 Np 0.49992 0.49966 0.24350 1.00000
  Cl1 Cl 0.18727 0.75167 0.22694 1.00000
  Cl2 Cl 0.65283 0.70609 0.99937 1.00000
  Cl3 Cl 0.80888 0.24462 0.21821 1.00000
  Cl4 Cl 0.81273 0.24833 0.77306 1.00000
  Cl5 Cl 0.34717 0.29391 0.00063 1.00000
  Cl6 Cl 0.19112 0.75538 0.78179 1.00000
  Cl7 Cl 0.63828 0.69985 0.49865 1.00000
  Cl8 Cl 0.36172 0.30015 0.50135 1.00000

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