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Rb(NpS2)3

Alexandria ALEX

Alex-ID: agm017367501 · 空间群: P2_1/m (#11)

基础信息

化学式
Rb(NpS2)3
Alex-ID
agm017367501
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
515.32
ų
晶胞参数 a
11.4394
Å
晶胞参数 b
4.1310
Å
晶胞参数 c
11.4894
Å
α 角
90.00
°
β 角
108.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(NpS2)3
Rb
2.00 · 10.0%
Np
6.00 · 30.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0290
eV/atom
形成能
-1.7374
eV/atom
校正后总能量
-163.8567
eV
原始总能量
-155.8952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
56.5976
总磁矩
6.1314
μB

其他信息

原型 ID

AB3C6_1066_spg11

分解产物

NpS2 Rb(NpS2)2

计算时间

2025-02-13 12:17:40

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: agm017367501).

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 agm017367501
data_agm017367501
_cell_length_a     11.43940
_cell_length_b     4.13100
_cell_length_c     11.48941
_cell_angle_alpha  90.00000
_cell_angle_beta   108.35591
_cell_angle_gamma  90.00000
_cell_volume       515.31921
_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 0.41839 0.75000 0.81041 1.00000
  Rb2 Rb 0.58161 0.25000 0.18959 1.00000
  Np1 Np 0.01103 0.75000 0.66605 1.00000
  Np2 Np 0.98897 0.25000 0.33395 1.00000
  Np3 Np 0.82404 0.75000 0.98546 1.00000
  Np4 Np 0.17596 0.25000 0.01454 1.00000
  Np5 Np 0.33808 0.75000 0.41980 1.00000
  Np6 Np 0.66192 0.25000 0.58020 1.00000
  S1 S 0.03021 0.75000 0.90992 1.00000
  S2 S 0.96979 0.25000 0.09008 1.00000
  S3 S 0.57479 0.75000 0.42063 1.00000
  S4 S 0.42521 0.25000 0.57937 1.00000
  S5 S 0.12008 0.75000 0.47947 1.00000
  S6 S 0.87992 0.25000 0.52053 1.00000
  S7 S 0.83094 0.75000 0.23406 1.00000
  S8 S 0.16906 0.25000 0.76594 1.00000
  S9 S 0.33560 0.75000 0.06819 1.00000
  S10 S 0.66440 0.25000 0.93181 1.00000
  S11 S 0.76978 0.75000 0.72288 1.00000
  S12 S 0.23022 0.25000 0.27712 1.00000
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