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Np2UNiS5

Alexandria ALEX

Alex-ID: agm005158670 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Np2UNiS5
Alex-ID
agm005158670
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
351.81
ų
晶胞参数 a
3.7446
Å
晶胞参数 b
8.2470
Å
晶胞参数 c
11.6978
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.12
°

组成

元素组成(原子分数)
组成信息
化学式
Np2UNiS5
Np
4.00 · 22.2%
U
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0410
eV/atom
形成能
-1.6359
eV/atom
校正后总能量
-156.6270
eV
原始总能量
-149.9924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0038
eV
费米能级态密度
40.1010
总磁矩
19.5509
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Np2S3 UNiS2

计算时间

2023-01-19 13:53:25.443005

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: agm005158670).

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 agm005158670
data_agm005158670
_cell_length_a     3.74458
_cell_length_b     8.24699
_cell_length_c     11.69779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12209
_cell_volume       351.81249
_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 0.88934 0.77869 0.84927 1.00000
  Np2 Np 0.11677 0.23354 0.69596 1.00000
  Np3 Np 0.11066 0.22131 0.34927 1.00000
  Np4 Np 0.88323 0.76646 0.19596 1.00000
  U1 U 0.81964 0.63929 0.52624 1.00000
  U2 U 0.18036 0.36071 0.02624 1.00000
  Ni1 Ni 0.55283 0.10566 0.91774 1.00000
  Ni2 Ni 0.44717 0.89434 0.41774 1.00000
  S1 S 0.34649 0.69299 0.02145 1.00000
  S2 S 0.68526 0.37053 0.85945 1.00000
  S3 S 0.49427 0.98854 0.74873 1.00000
  S4 S 0.30235 0.60470 0.69235 1.00000
  S5 S 0.98510 0.97020 0.51279 1.00000
  S6 S 0.65351 0.30701 0.52145 1.00000
  S7 S 0.31474 0.62947 0.35945 1.00000
  S8 S 0.50573 0.01146 0.24873 1.00000
  S9 S 0.69765 0.39530 0.19235 1.00000
  S10 S 0.01490 0.02980 0.01279 1.00000
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