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Np(S3Cl)2

Alexandria ALEX

Alex-ID: agm005674151 · 空间群: P-1 (#2)

基础信息

化学式
Np(S3Cl)2
Alex-ID
agm005674151
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
289.86
ų
晶胞参数 a
4.1606
Å
晶胞参数 b
8.1043
Å
晶胞参数 c
9.8530
Å
α 角
117.68
°
β 角
97.06
°
γ 角
80.63
°

组成

元素组成(原子分数)
组成信息
化学式
Np(S3Cl)2
Np
1.00 · 11.1%
S
6.00 · 66.7%
Cl
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1276
eV/atom
形成能
-1.0380
eV/atom
校正后总能量
-49.5555
eV
原始总能量
-45.5748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0449
eV
费米能级态密度
9.7397
总磁矩
4.0152
μB

其他信息

原型 ID

AB2C6_3211_spg2

分解产物

NpS11 Np(SCl)4 NpS3

计算时间

2023-07-09 19:39:51.710816

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: agm005674151).

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 agm005674151
data_agm005674151
_cell_length_a     4.16055
_cell_length_b     8.10434
_cell_length_c     9.85300
_cell_angle_alpha  117.68038
_cell_angle_beta   97.05979
_cell_angle_gamma  80.62993
_cell_volume       289.85543
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.90866 0.49761 0.25555 1.00000
  S2 S 0.09134 0.50239 0.74445 1.00000
  S3 S 0.04292 0.73368 0.70520 1.00000
  S4 S 0.76530 0.33731 0.62443 1.00000
  S5 S 0.23470 0.66269 0.37557 1.00000
  S6 S 0.95708 0.26632 0.29480 1.00000
  Cl1 Cl 0.57344 0.83179 0.07194 1.00000
  Cl2 Cl 0.42656 0.16821 0.92806 1.00000
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