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Li4U3S8

Alexandria ALEX

Alex-ID: agm005706121 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li4U3S8
Alex-ID
agm005706121
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
345.59
ų
晶胞参数 a
7.8150
Å
晶胞参数 b
7.8150
Å
晶胞参数 c
7.9405
Å
α 角
60.52
°
β 角
60.52
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4U3S8
Li
4.00 · 26.7%
U
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0492
eV/atom
形成能
-1.6993
eV/atom
校正后总能量
-100.0295
eV
原始总能量
-94.7218
eV

电子结构

间接带隙
0.0157
eV
直接带隙
0.0182
eV
费米能级态密度
12.4960
总磁矩
6.0000
μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

Li2US3 US2

计算时间

2023-07-01 10:43:34.839613

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: agm005706121).

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 agm005706121
data_agm005706121
_cell_length_a     7.81496
_cell_length_b     7.81496
_cell_length_c     7.94045
_cell_angle_alpha  60.52132
_cell_angle_beta   60.52132
_cell_angle_gamma  60.00001
_cell_volume       345.59049
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.36421 0.36421 0.90738 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.63579 0.63579 0.09262 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24202 0.24202 0.27394 1.00000
  S2 S 0.23677 0.74601 0.27121 1.00000
  S3 S 0.74601 0.74601 0.27121 1.00000
  S4 S 0.74601 0.23677 0.27121 1.00000
  S5 S 0.75798 0.75798 0.72606 1.00000
  S6 S 0.76323 0.25399 0.72879 1.00000
  S7 S 0.25399 0.25399 0.72879 1.00000
  S8 S 0.25399 0.76323 0.72879 1.00000
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