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NaLiPa2S5

Alexandria ALEX

Alex-ID: agm005176594 · 空间群: I4/mcm (#140)

基础信息

化学式
NaLiPa2S5
Alex-ID
agm005176594
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
397.32
ų
晶胞参数 a
7.5797
Å
晶胞参数 b
7.5797
Å
晶胞参数 c
8.7495
Å
α 角
115.67
°
β 角
115.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaLiPa2S5
Na
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
0.0336
eV/atom
形成能
-1.8792
eV/atom
校正后总能量
-119.5599
eV
原始总能量
-112.9253
eV

电子结构

间接带隙
0.0166
eV
直接带隙
0.0392
eV
费米能级态密度
7.4562
总磁矩
3.9829
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

PaS2 Li3PaS4 Pa2S3 Na3PaS4

计算时间

2023-01-09 13:52:52.289038

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: agm005176594).

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 agm005176594
data_agm005176594
_cell_length_a     7.57967
_cell_length_b     7.57967
_cell_length_c     8.74952
_cell_angle_alpha  115.66749
_cell_angle_beta   115.66749
_cell_angle_gamma  90.00000
_cell_volume       397.32267
_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
  Na1 Na 0.25000 0.25000 0.50000 1.00000
  Na2 Na 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 0.16026 0.33974 0.00000 1.00000
  Pa2 Pa 0.66026 0.16026 0.00000 1.00000
  Pa3 Pa 0.33974 0.83974 1.00000 1.00000
  Pa4 Pa 0.83974 0.66026 0.00000 1.00000
  S1 S 0.97776 0.47776 0.25063 1.00000
  S2 S 0.72714 0.22714 0.74937 1.00000
  S3 S 0.02224 0.52224 0.74937 1.00000
  S4 S 0.22714 0.02224 0.74937 1.00000
  S5 S 0.52224 0.72714 0.74937 1.00000
  S6 S 0.77286 0.97776 0.25063 1.00000
  S7 S 0.47776 0.27286 0.25063 1.00000
  S8 S 0.27286 0.77286 0.25063 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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