导航

HEAS Data Platform · 材料科学计算数据库

LiCePuS3

Alexandria ALEX

Alex-ID: agm005035258 · 空间群: P2_1/m (#11)

基础信息

化学式
LiCePuS3
Alex-ID
agm005035258
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
263.94
ų
晶胞参数 a
3.8891
Å
晶胞参数 b
8.1710
Å
晶胞参数 c
8.4870
Å
α 角
101.86
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCePuS3
Li
2.00 · 16.7%
Ce
2.00 · 16.7%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0664
eV/atom
形成能
-2.0281
eV/atom
校正后总能量
-93.4613
eV
原始总能量
-89.4805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
26.9048
总磁矩
13.5153
μB

其他信息

原型 ID

ABCD3_375_spg11

分解产物

Pu3S4 CePu3S4 Ce2S3 Li2S

计算时间

2022-07-06 01:49:07.683784

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: agm005035258).

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 agm005035258
data_agm005035258
_cell_length_a     3.88908
_cell_length_b     8.17097
_cell_length_c     8.48703
_cell_angle_alpha  101.86135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.93856
_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 0.25000 0.08874 0.58279 1.00000
  Li2 Li 0.75000 0.91126 0.41721 1.00000
  Ce1 Ce 0.25000 0.17725 0.21591 1.00000
  Ce2 Ce 0.75000 0.82275 0.78409 1.00000
  Pu1 Pu 0.25000 0.66282 0.16882 1.00000
  Pu2 Pu 0.75000 0.33718 0.83118 1.00000
  S1 S 0.75000 0.90068 0.13517 1.00000
  S2 S 0.25000 0.09932 0.86483 1.00000
  S3 S 0.25000 0.79004 0.50976 1.00000
  S4 S 0.75000 0.20996 0.49024 1.00000
  S5 S 0.75000 0.42044 0.16596 1.00000
  S6 S 0.25000 0.57956 0.83404 1.00000
获取直接链接