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LaU(PbS3)2

Alexandria ALEX

Alex-ID: agm004960034 · 空间群: R3 (#146)

基础信息

化学式
LaU(PbS3)2
Alex-ID
agm004960034
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
286.37
ų
晶胞参数 a
7.2824
Å
晶胞参数 b
7.2825
Å
晶胞参数 c
7.5205
Å
α 角
61.04
°
β 角
61.04
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaU(PbS3)2
La
1.00 · 10.0%
U
1.00 · 10.0%
Pb
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0338
eV/atom
形成能
-1.5762
eV/atom
校正后总能量
-64.1594
eV
原始总能量
-60.1787
eV

电子结构

间接带隙
0.4815
eV
直接带隙
0.4960
eV
费米能级态密度
0.1803
总磁矩
1.0031
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

U(PbS2)3 La2US5 PbS

计算时间

2022-08-02 23:57:26.549521

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: agm004960034).

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 agm004960034
data_agm004960034
_cell_length_a     7.28240
_cell_length_b     7.28249
_cell_length_c     7.52054
_cell_angle_alpha  61.03950
_cell_angle_beta   61.03920
_cell_angle_gamma  59.99628
_cell_volume       286.36697
_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
  La1 La 0.81661 0.81663 0.55013 1.00000
  U1 U 0.32188 0.32187 0.03437 1.00000
  Pb1 Pb 0.52540 0.52540 0.42383 1.00000
  Pb2 Pb 0.02082 0.02083 0.93753 1.00000
  S1 S 0.58090 0.19221 0.25428 1.00000
  S2 S 0.19220 0.97260 0.25428 1.00000
  S3 S 0.97260 0.58095 0.25426 1.00000
  S4 S 0.43699 0.67894 0.76882 1.00000
  S5 S 0.67897 0.11519 0.76886 1.00000
  S6 S 0.11522 0.43699 0.76885 1.00000
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