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LiPa3S7

Alexandria ALEX

Alex-ID: agm005963541 · 空间群: C2/m (#12)

基础信息

化学式
LiPa3S7
Alex-ID
agm005963541
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
272.98
ų
晶胞参数 a
7.2479
Å
晶胞参数 b
6.5210
Å
晶胞参数 c
6.5210
Å
α 角
95.37
°
β 角
107.90
°
γ 角
107.90
°

组成

元素组成(原子分数)
组成信息
化学式
LiPa3S7
Li
1.00 · 9.1%
Pa
3.00 · 27.3%
S
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1060
eV/atom
形成能
-1.8897
eV/atom
校正后总能量
-80.0883
eV
原始总能量
-75.4441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
12.2310
总磁矩
2.0993
μB

其他信息

原型 ID

AB3C7_120_spg12

分解产物

Pa2S5 Li3PaS4 PaS2

计算时间

2023-08-12 02:25:40.998394

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: agm005963541).

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 agm005963541
data_agm005963541
_cell_length_a     7.24793
_cell_length_b     6.52096
_cell_length_c     6.52096
_cell_angle_alpha  95.37251
_cell_angle_beta   107.90431
_cell_angle_gamma  107.90430
_cell_volume       272.98385
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.77485 0.22515 1.00000
  Pa2 Pa 0.50000 0.00000 0.00000 1.00000
  Pa3 Pa 1.00000 0.22515 0.77485 1.00000
  S1 S 0.26681 0.16352 0.16352 1.00000
  S2 S 0.25084 0.06266 0.63086 1.00000
  S3 S 0.74916 0.36914 0.93734 1.00000
  S4 S 0.25084 0.63086 0.06266 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.74916 0.93734 0.36914 1.00000
  S7 S 0.73319 0.83648 0.83648 1.00000
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