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Li3Np(SnS3)2

Alexandria ALEX

Alex-ID: agm004635230 · 空间群: C2/m (#12)

基础信息

化学式
Li3Np(SnS3)2
Alex-ID
agm004635230
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.09
ų
晶胞参数 a
7.0372
Å
晶胞参数 b
7.0372
Å
晶胞参数 c
6.4602
Å
α 角
99.76
°
β 角
99.76
°
γ 角
120.80
°

组成

元素组成(原子分数)
组成信息
化学式
Li3Np(SnS3)2
Li
3.00 · 25.0%
Np
1.00 · 8.3%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-1.2913
eV/atom
校正后总能量
-66.9486
eV
原始总能量
-62.9678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
7.8320
总磁矩
1.9953
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Li2SnS3 Li2NpS3 SnS

计算时间

2022-06-27 19:06:27.938622

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: agm004635230).

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 agm004635230
data_agm004635230
_cell_length_a     7.03719
_cell_length_b     7.03719
_cell_length_c     6.46021
_cell_angle_alpha  99.76194
_cell_angle_beta   99.76194
_cell_angle_gamma  120.80402
_cell_volume       258.09042
_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 0.14745 0.85255 0.50000 1.00000
  Li2 Li 0.85255 0.14745 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32982 0.67018 0.00000 1.00000
  Sn2 Sn 0.67018 0.32982 0.00000 1.00000
  S1 S 0.91982 0.61399 0.74765 1.00000
  S2 S 0.76490 0.76490 0.24240 1.00000
  S3 S 0.08018 0.38601 0.25235 1.00000
  S4 S 0.61399 0.91982 0.74765 1.00000
  S5 S 0.23510 0.23510 0.75760 1.00000
  S6 S 0.38601 0.08018 0.25235 1.00000
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