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Rb5Np3Te8

Alexandria ALEX

Alex-ID: agm009359142 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb5Np3Te8
Alex-ID
agm009359142
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
654.49
ų
晶胞参数 a
10.0507
Å
晶胞参数 b
10.0507
Å
晶胞参数 c
10.0507
Å
α 角
56.18
°
β 角
56.18
°
γ 角
56.18
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5Np3Te8
Rb
5.00 · 31.3%
Np
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-0.8680
eV/atom
校正后总能量
-82.6819
eV
原始总能量
-82.6819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
28.0132
总磁矩
10.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

RbNpTe2 Rb2NpTe3

计算时间

2024-03-07 14:19:48.996734

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: agm009359142).

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 agm009359142
data_agm009359142
_cell_length_a     10.05067
_cell_length_b     10.05067
_cell_length_c     10.05067
_cell_angle_alpha  56.18333
_cell_angle_beta   56.18333
_cell_angle_gamma  56.18333
_cell_volume       654.48531
_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 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.80197 0.24957 0.24957 1.00000
  Te2 Te 0.24957 0.80197 0.24957 1.00000
  Te3 Te 0.24957 0.24957 0.80197 1.00000
  Te4 Te 0.76766 0.76766 0.76766 1.00000
  Te5 Te 0.19803 0.75043 0.75043 1.00000
  Te6 Te 0.75043 0.19803 0.75043 1.00000
  Te7 Te 0.75043 0.75043 0.19803 1.00000
  Te8 Te 0.23234 0.23234 0.23234 1.00000
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