导航

HEAS Data Platform · 材料科学计算数据库

Li4Pu3InS8

Alexandria ALEX

Alex-ID: agm004727328 · 空间群: R-3m (#166)

基础信息

化学式
Li4Pu3InS8
Alex-ID
agm004727328
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
328.08
ų
晶胞参数 a
7.8676
Å
晶胞参数 b
7.6217
Å
晶胞参数 c
7.8676
Å
α 角
121.07
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Pu3InS8
Li
4.00 · 25.0%
Pu
3.00 · 18.8%
In
1.00 · 6.3%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0690
eV/atom
形成能
-1.6827
eV/atom
校正后总能量
-113.3642
eV
原始总能量
-108.0565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
27.2401
总磁矩
14.9418
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

Pu2S3 Li2S LiInS2

计算时间

2023-02-12 01:38:21.948123

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: agm004727328).

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 agm004727328
data_agm004727328
_cell_length_a     7.86761
_cell_length_b     7.62167
_cell_length_c     7.86760
_cell_angle_alpha  121.07366
_cell_angle_beta   120.00007
_cell_angle_gamma  90.00000
_cell_volume       328.07872
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24730 0.75125 0.00399 1.00000
  S2 S 0.24734 0.75129 0.49467 1.00000
  S3 S 0.25054 0.25166 0.50107 1.00000
  S4 S 0.75668 0.75125 0.00399 1.00000
  S5 S 0.24332 0.24875 0.99601 1.00000
  S6 S 0.74946 0.74834 0.49893 1.00000
  S7 S 0.75266 0.24871 0.50533 1.00000
  S8 S 0.75270 0.24875 0.99601 1.00000
获取直接链接