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Np2UNi2S7

Alexandria ALEX

Alex-ID: agm004592912 · 空间群: C2/m (#12)

基础信息

化学式
Np2UNi2S7
Alex-ID
agm004592912
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
217.47
ų
晶胞参数 a
4.2562
Å
晶胞参数 b
4.2562
Å
晶胞参数 c
12.2188
Å
α 角
82.40
°
β 角
82.40
°
γ 角
88.74
°

组成

元素组成(原子分数)
组成信息
化学式
Np2UNi2S7
Np
2.00 · 16.7%
U
1.00 · 8.3%
Ni
2.00 · 16.7%
S
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2366
eV/atom
形成能
-1.2563
eV/atom
校正后总能量
-92.7048
eV
原始总能量
-88.0606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
23.1744
总磁矩
8.9787
μB

其他信息

原型 ID

AB2C2D7_14_spg139

分解产物

Np3S5 U8NiS17 Ni3S2 NiS

计算时间

2022-06-26 07:43:47.204854

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: agm004592912).

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 agm004592912
data_agm004592912
_cell_length_a     4.25622
_cell_length_b     4.25622
_cell_length_c     12.21885
_cell_angle_alpha  82.39631
_cell_angle_beta   82.39631
_cell_angle_gamma  88.73854
_cell_volume       217.47131
_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
  Np1 Np 0.88957 0.88957 0.34171 1.00000
  Np2 Np 0.11043 0.11043 0.65829 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.58523 0.58523 0.74735 1.00000
  Ni2 Ni 0.41477 0.41477 0.25265 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.27089 0.27089 0.43270 1.00000
  S3 S 0.72911 0.72911 0.56730 1.00000
  S4 S 0.93283 0.43809 0.18932 1.00000
  S5 S 0.43809 0.93283 0.18932 1.00000
  S6 S 0.56191 0.06717 0.81068 1.00000
  S7 S 0.06717 0.56191 0.81068 1.00000
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