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SrLiPa2S5

Alexandria ALEX

Alex-ID: agm005176597 · 空间群: I4/mcm (#140)

基础信息

化学式
SrLiPa2S5
Alex-ID
agm005176597
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
390.20
ų
晶胞参数 a
7.5441
Å
晶胞参数 b
7.5441
Å
晶胞参数 c
8.6869
Å
α 角
115.74
°
β 角
115.74
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrLiPa2S5
Sr
2.00 · 11.1%
Li
2.00 · 11.1%
Pa
4.00 · 22.2%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0489
eV/atom
形成能
-2.0426
eV/atom
校正后总能量
-123.2432
eV
原始总能量
-116.6086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.2112
总磁矩
5.9293
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Sr5(PaS4)3 Pa2S3 Li2S

计算时间

2023-01-09 16:04:49.352402

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: agm005176597).

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 agm005176597
data_agm005176597
_cell_length_a     7.54412
_cell_length_b     7.54412
_cell_length_c     8.68691
_cell_angle_alpha  115.73586
_cell_angle_beta   115.73586
_cell_angle_gamma  90.00000
_cell_volume       390.20388
_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
  Sr1 Sr 0.25000 0.25000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.15649 0.34351 0.00000 1.00000
  Pa2 Pa 0.65649 0.15649 0.00000 1.00000
  Pa3 Pa 0.34351 0.84351 1.00000 1.00000
  Pa4 Pa 0.84351 0.65649 0.00000 1.00000
  S1 S 0.97853 0.47853 0.26577 1.00000
  S2 S 0.71276 0.21276 0.73423 1.00000
  S3 S 0.02147 0.52147 0.73423 1.00000
  S4 S 0.21276 0.02147 0.73423 1.00000
  S5 S 0.52147 0.71276 0.73423 1.00000
  S6 S 0.78724 0.97853 0.26577 1.00000
  S7 S 0.47853 0.28724 0.26577 1.00000
  S8 S 0.28724 0.78724 0.26577 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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