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RbNd2NpS5

Alexandria ALEX

Alex-ID: agm005178352 · 空间群: Immm (#71)

基础信息

化学式
RbNd2NpS5
Alex-ID
agm005178352
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
256.82
ų
晶胞参数 a
5.0400
Å
晶胞参数 b
7.2492
Å
晶胞参数 c
8.3006
Å
α 角
115.89
°
β 角
107.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbNd2NpS5
Rb
1.00 · 11.1%
Nd
2.00 · 22.2%
Np
1.00 · 11.1%
S
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1317
eV/atom
形成能
-2.0293
eV/atom
校正后总能量
-62.3543
eV
原始总能量
-59.0370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
10.0176
总磁矩
3.9808
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Nd2S3 RbNdS2 Np2S3

计算时间

2023-01-19 13:53:26.562987

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: agm005178352).

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 agm005178352
data_agm005178352
_cell_length_a     5.04000
_cell_length_b     7.24916
_cell_length_c     8.30059
_cell_angle_alpha  115.89130
_cell_angle_beta   107.67353
_cell_angle_gamma  90.00000
_cell_volume       256.82264
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.20649 0.20649 0.41297 1.00000
  Nd2 Nd 0.79351 0.79351 0.58703 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  S1 S 0.65285 0.91976 0.30570 1.00000
  S2 S 0.34715 0.08024 0.69430 1.00000
  S3 S 0.34715 0.61406 0.69430 1.00000
  S4 S 0.65285 0.38594 0.30570 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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