导航

HEAS Data Platform · 材料科学计算数据库

LiTb2PuS5

Alexandria ALEX

Alex-ID: agm005159256 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiTb2PuS5
Alex-ID
agm005159256
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
374.27
ų
晶胞参数 a
3.9196
Å
晶胞参数 b
8.3611
Å
晶胞参数 c
11.7475
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.56
°

组成

元素组成(原子分数)
组成信息
化学式
LiTb2PuS5
Li
2.00 · 11.1%
Tb
4.00 · 22.2%
Pu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1395
eV/atom
形成能
-2.1095
eV/atom
校正后总能量
-130.2669
eV
原始总能量
-123.6322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0182
eV
费米能级态密度
23.5478
总磁矩
-10.0041
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

LiTbS2 Pu2S3 Tb2S3

计算时间

2023-01-09 16:28:51.188214

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: agm005159256).

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 agm005159256
data_agm005159256
_cell_length_a     3.91961
_cell_length_b     8.36110
_cell_length_c     11.74746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55601
_cell_volume       374.26580
_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 0.51717 0.03434 0.97935 1.00000
  Li2 Li 0.48283 0.96566 0.47935 1.00000
  Tb1 Tb 0.87661 0.75321 0.79635 1.00000
  Tb2 Tb 0.10809 0.21619 0.68433 1.00000
  Tb3 Tb 0.12339 0.24679 0.29635 1.00000
  Tb4 Tb 0.89191 0.78381 0.18433 1.00000
  Pu1 Pu 0.80104 0.60207 0.50216 1.00000
  Pu2 Pu 0.19896 0.39793 0.00216 1.00000
  S1 S 0.36658 0.73315 0.00046 1.00000
  S2 S 0.69094 0.38188 0.84036 1.00000
  S3 S 0.49998 0.99997 0.78212 1.00000
  S4 S 0.28840 0.57681 0.66421 1.00000
  S5 S 0.95387 0.90775 0.57464 1.00000
  S6 S 0.63342 0.26685 0.50046 1.00000
  S7 S 0.30906 0.61812 0.34036 1.00000
  S8 S 0.50002 0.00003 0.28212 1.00000
  S9 S 0.71160 0.42319 0.16421 1.00000
  S10 S 0.04613 0.09225 0.07464 1.00000
获取直接链接