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LiNpS3

Alexandria ALEX

Alex-ID: agm005774497 · 空间群: P2_1/m (#11)

基础信息

化学式
LiNpS3
Alex-ID
agm005774497
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
200.78
ų
晶胞参数 a
3.7411
Å
晶胞参数 b
7.2132
Å
晶胞参数 c
8.1758
Å
α 角
114.49
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNpS3
Li
2.00 · 20.0%
Np
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1024
eV/atom
形成能
-1.5124
eV/atom
校正后总能量
-69.5975
eV
原始总能量
-65.6168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0084
eV
费米能级态密度
15.8224
总磁矩
4.3731
μB

其他信息

原型 ID

ABC3_4976_spg11

分解产物

Li2NpS3 NpS3

计算时间

2023-07-04 14:51:34.028199

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: agm005774497).

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 agm005774497
data_agm005774497
_cell_length_a     3.74115
_cell_length_b     7.21323
_cell_length_c     8.17583
_cell_angle_alpha  114.49227
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99998
_cell_volume       200.77805
_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
  Li1 Li 0.25000 0.46807 0.69385 1.00000
  Li2 Li 0.75000 0.53193 0.30615 1.00000
  Np1 Np 0.75000 0.01268 0.24807 1.00000
  Np2 Np 0.25000 0.98732 0.75193 1.00000
  S1 S 0.75000 0.19372 0.64236 1.00000
  S2 S 0.75000 0.70647 0.64919 1.00000
  S3 S 0.75000 0.19588 0.00059 1.00000
  S4 S 0.25000 0.80628 0.35764 1.00000
  S5 S 0.25000 0.80412 0.99941 1.00000
  S6 S 0.25000 0.29353 0.35081 1.00000
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