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NaNp2(NiS3)2

Alexandria ALEX

Alex-ID: agm004575868 · 空间群: P-1 (#2)

基础信息

化学式
NaNp2(NiS3)2
Alex-ID
agm004575868
元素数
4
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
249.00
ų
晶胞参数 a
6.8057
Å
晶胞参数 b
7.0988
Å
晶胞参数 c
7.4084
Å
α 角
121.79
°
β 角
90.92
°
γ 角
60.22
°

组成

元素组成(原子分数)
组成信息
化学式
NaNp2(NiS3)2
Na
1.00 · 9.1%
Np
2.00 · 18.2%
Ni
2.00 · 18.2%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1233
eV/atom
形成能
-1.2639
eV/atom
校正后总能量
-77.4356
eV
原始总能量
-73.4549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
20.5146
总磁矩
2.9657
μB

其他信息

原型 ID

AB2C2D6_247_spg2

分解产物

NpS2 NaNpNiS3 NiS

计算时间

2022-06-24 06:38:52.699459

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: agm004575868).

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 agm004575868
data_agm004575868
_cell_length_a     6.80573
_cell_length_b     7.09880
_cell_length_c     7.40838
_cell_angle_alpha  121.78744
_cell_angle_beta   90.91939
_cell_angle_gamma  60.22093
_cell_volume       248.99911
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.83070 0.34075 0.82470 1.00000
  Np2 Np 0.16930 0.65925 0.17530 1.00000
  Ni1 Ni 0.19539 0.77046 0.82737 1.00000
  Ni2 Ni 0.80461 0.22954 0.17263 1.00000
  S1 S 0.39908 0.80931 0.06120 1.00000
  S2 S 0.94057 0.45994 0.19640 1.00000
  S3 S 0.22575 0.83281 0.57434 1.00000
  S4 S 0.05943 0.54006 0.80360 1.00000
  S5 S 0.77425 0.16719 0.42566 1.00000
  S6 S 0.60092 0.19069 0.93880 1.00000
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