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LiPr2SbS5

Alexandria ALEX

Alex-ID: agm005159022 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiPr2SbS5
Alex-ID
agm005159022
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
414.22
ų
晶胞参数 a
4.0697
Å
晶胞参数 b
8.4569
Å
晶胞参数 c
12.3995
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.92
°

组成

元素组成(原子分数)
组成信息
化学式
LiPr2SbS5
Li
2.00 · 11.1%
Pr
4.00 · 22.2%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1235
eV/atom
形成能
-1.6886
eV/atom
校正后总能量
-102.8768
eV
原始总能量
-96.2422
eV

电子结构

间接带隙
0.0762
eV
直接带隙
0.0762
eV
费米能级态密度
1.3318
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

LiSbS2 Pr2S3

计算时间

2023-01-09 16:01:32.077660

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: agm005159022).

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 agm005159022
data_agm005159022
_cell_length_a     4.06969
_cell_length_b     8.45691
_cell_length_c     12.39947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.92275
_cell_volume       414.21508
_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 0.78580 0.57159 0.52902 1.00000
  Li2 Li 0.21420 0.42841 0.02902 1.00000
  Pr1 Pr 0.85089 0.70178 0.79714 1.00000
  Pr2 Pr 0.11234 0.22468 0.68977 1.00000
  Pr3 Pr 0.14911 0.29822 0.29714 1.00000
  Pr4 Pr 0.88766 0.77532 0.18977 1.00000
  Sb1 Sb 0.53566 0.07132 0.95774 1.00000
  Sb2 Sb 0.46434 0.92868 0.45774 1.00000
  S1 S 0.36814 0.73627 0.99714 1.00000
  S2 S 0.67671 0.35343 0.84535 1.00000
  S3 S 0.48472 0.96945 0.75970 1.00000
  S4 S 0.28218 0.56436 0.66085 1.00000
  S5 S 0.94448 0.88896 0.58726 1.00000
  S6 S 0.63186 0.26373 0.49714 1.00000
  S7 S 0.32329 0.64657 0.34535 1.00000
  S8 S 0.51528 0.03055 0.25970 1.00000
  S9 S 0.71782 0.43564 0.16085 1.00000
  S10 S 0.05552 0.11104 0.08726 1.00000
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