导航

HEAS Data Platform · 材料科学计算数据库

CsLiPa2S5

Alexandria ALEX

Alex-ID: agm005176595 · 空间群: I4/mcm (#140)

基础信息

化学式
CsLiPa2S5
Alex-ID
agm005176595
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
430.04
ų
晶胞参数 a
7.6766
Å
晶胞参数 b
7.6766
Å
晶胞参数 c
9.0949
Å
α 角
114.96
°
β 角
114.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsLiPa2S5
Cs
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
0.0057
eV/atom
形成能
-1.9438
eV/atom
校正后总能量
-119.7989
eV
原始总能量
-113.1643
eV

电子结构

间接带隙
0.0074
eV
直接带隙
0.0447
eV
费米能级态密度
8.5409
总磁矩
3.9269
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

CsLiPaS3 Li3PaS4 Pa2S3 CsPa2S5

计算时间

2023-01-25 17:49:36.466875

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: agm005176595).

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 agm005176595
data_agm005176595
_cell_length_a     7.67657
_cell_length_b     7.67657
_cell_length_c     9.09493
_cell_angle_alpha  114.96248
_cell_angle_beta   114.96248
_cell_angle_gamma  90.00000
_cell_volume       430.03781
_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
  Cs1 Cs 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 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 0.16206 0.33794 0.00000 1.00000
  Pa2 Pa 0.66206 0.16206 0.00000 1.00000
  Pa3 Pa 0.33794 0.83794 0.00000 1.00000
  Pa4 Pa 0.83794 0.66206 0.00000 1.00000
  S1 S 0.97533 0.47533 0.23434 1.00000
  S2 S 0.74099 0.24099 0.76566 1.00000
  S3 S 0.02467 0.52467 0.76566 1.00000
  S4 S 0.24099 0.02467 0.76566 1.00000
  S5 S 0.52467 0.74099 0.76566 1.00000
  S6 S 0.75901 0.97533 0.23434 1.00000
  S7 S 0.47533 0.25901 0.23434 1.00000
  S8 S 0.25901 0.75901 0.23434 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
获取直接链接