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Rb2Np6Pd4Se17

Alexandria ALEX

Alex-ID: agm009644012 · 空间群: P4/mnc (#128)

Alexandria Database API

基础信息

化学式
Rb2Np6Pd4Se17
Alex-ID
agm009644012
元素数
4
位点数
58
空间群
P4/mnc (#128)
晶系
tetragonal
体积
1,546.76
ų
晶胞参数 a
10.7189
Å
晶胞参数 b
10.7189
Å
晶胞参数 c
13.4625
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Np6Pd4Se17
Rb
4.00 · 6.9%
Np
12.00 · 20.7%
Pd
8.00 · 13.8%
Se
34.00 · 58.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9260
eV/atom
校正后总能量
-373.0930
eV
原始总能量
-373.0929
eV

电子结构

间接带隙
0.0029
eV
直接带隙
0.0029
eV
费米能级态密度
85.3681
总磁矩
10.9672
μB

其他信息

原型 ID

A2B4C6D17_0_spg128

分解产物

Np3Se5 Np2Se5 RbNpPdSe3 PdSe

计算时间

2025-02-13 08:20:18

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: agm009644012).

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 agm009644012
data_agm009644012
_cell_length_a     10.71886
_cell_length_b     10.71886
_cell_length_c     13.46249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1546.75728
_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 0.50000 0.50000 0.21959 1.00000
  Rb2 Rb 0.00000 0.00000 0.71959 1.00000
  Rb3 Rb 0.50000 0.50000 0.78041 1.00000
  Rb4 Rb 0.00000 0.00000 0.28041 1.00000
  Np1 Np 0.00000 0.50000 0.25000 1.00000
  Np2 Np 0.50000 0.00000 0.75000 1.00000
  Np3 Np 0.50000 0.00000 0.25000 1.00000
  Np4 Np 0.00000 0.50000 0.75000 1.00000
  Np5 Np 0.61776 0.74084 0.50000 1.00000
  Np6 Np 0.38224 0.25916 0.50000 1.00000
  Np7 Np 0.88224 0.24084 0.00000 1.00000
  Np8 Np 0.11776 0.75916 0.00000 1.00000
  Np9 Np 0.74084 0.38224 0.50000 1.00000
  Np10 Np 0.25916 0.61776 0.50000 1.00000
  Np11 Np 0.24084 0.11776 0.00000 1.00000
  Np12 Np 0.75916 0.88224 0.00000 1.00000
  Pd1 Pd 0.93460 0.63827 0.50000 1.00000
  Pd2 Pd 0.06540 0.36173 0.50000 1.00000
  Pd3 Pd 0.56540 0.13827 0.00000 1.00000
  Pd4 Pd 0.43460 0.86173 0.00000 1.00000
  Pd5 Pd 0.63827 0.06540 0.50000 1.00000
  Pd6 Pd 0.36173 0.93460 0.50000 1.00000
  Pd7 Pd 0.13827 0.43460 0.00000 1.00000
  Pd8 Pd 0.86173 0.56540 0.00000 1.00000
  Se1 Se 0.77675 0.59224 0.36732 1.00000
  Se2 Se 0.22325 0.40776 0.36732 1.00000
  Se3 Se 0.72325 0.09224 0.86732 1.00000
  Se4 Se 0.27675 0.90776 0.86732 1.00000
  Se5 Se 0.59224 0.22325 0.36732 1.00000
  Se6 Se 0.40776 0.77675 0.36732 1.00000
  Se7 Se 0.09224 0.27675 0.86732 1.00000
  Se8 Se 0.90776 0.72325 0.86732 1.00000
  Se9 Se 0.22325 0.40776 0.63268 1.00000
  Se10 Se 0.77675 0.59224 0.63268 1.00000
  Se11 Se 0.27675 0.90776 0.13268 1.00000
  Se12 Se 0.72325 0.09224 0.13268 1.00000
  Se13 Se 0.40776 0.77675 0.63268 1.00000
  Se14 Se 0.59224 0.22325 0.63268 1.00000
  Se15 Se 0.90776 0.72325 0.13268 1.00000
  Se16 Se 0.09224 0.27675 0.13268 1.00000
  Se17 Se 0.58074 0.78891 0.13198 1.00000
  Se18 Se 0.41926 0.21109 0.13198 1.00000
  Se19 Se 0.91926 0.28891 0.63198 1.00000
  Se20 Se 0.08074 0.71109 0.63198 1.00000
  Se21 Se 0.78891 0.41926 0.13198 1.00000
  Se22 Se 0.21109 0.58074 0.13198 1.00000
  Se23 Se 0.28891 0.08074 0.63198 1.00000
  Se24 Se 0.71109 0.91926 0.63198 1.00000
  Se25 Se 0.41926 0.21109 0.86802 1.00000
  Se26 Se 0.58074 0.78891 0.86802 1.00000
  Se27 Se 0.08074 0.71109 0.36802 1.00000
  Se28 Se 0.91926 0.28891 0.36802 1.00000
  Se29 Se 0.21109 0.58074 0.86802 1.00000
  Se30 Se 0.78891 0.41926 0.86802 1.00000
  Se31 Se 0.71109 0.91926 0.36802 1.00000
  Se32 Se 0.28891 0.08074 0.36802 1.00000
  Se33 Se 0.50000 0.50000 0.50000 1.00000
  Se34 Se 0.00000 0.00000 0.00000 1.00000
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