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Ba2UPbS5

Alexandria ALEX

Alex-ID: agm005159880 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2UPbS5
Alex-ID
agm005159880
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
543.39
ų
晶胞参数 a
4.2570
Å
晶胞参数 b
9.2294
Å
晶胞参数 c
14.2134
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.33
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2UPbS5
Ba
4.00 · 22.2%
U
2.00 · 11.1%
Pb
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0942
eV/atom
形成能
-1.8366
eV/atom
校正后总能量
-112.0173
eV
原始总能量
-105.3827
eV

电子结构

间接带隙
0.0276
eV
直接带隙
0.1120
eV
费米能级态密度
9.2042
总磁矩
4.0003
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

BaPbS2 Ba5(US4)3 Pb PbS

计算时间

2023-01-19 13:53:20.935078

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: agm005159880).

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 agm005159880
data_agm005159880
_cell_length_a     4.25701
_cell_length_b     9.22944
_cell_length_c     14.21337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.33365
_cell_volume       543.38697
_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
  Ba1 Ba 0.86288 0.72577 0.79940 1.00000
  Ba2 Ba 0.08431 0.16863 0.65788 1.00000
  Ba3 Ba 0.13712 0.27423 0.29940 1.00000
  Ba4 Ba 0.91569 0.83137 0.15788 1.00000
  U1 U 0.77368 0.54737 0.52895 1.00000
  U2 U 0.22632 0.45263 0.02895 1.00000
  Pb1 Pb 0.54642 0.09285 0.94962 1.00000
  Pb2 Pb 0.45358 0.90715 0.44962 1.00000
  S1 S 0.37176 0.74352 0.99005 1.00000
  S2 S 0.70264 0.40528 0.90834 1.00000
  S3 S 0.49138 0.98275 0.76286 1.00000
  S4 S 0.26109 0.52217 0.65442 1.00000
  S5 S 0.91689 0.83378 0.57245 1.00000
  S6 S 0.62824 0.25648 0.49005 1.00000
  S7 S 0.29736 0.59472 0.40834 1.00000
  S8 S 0.50862 0.01725 0.26286 1.00000
  S9 S 0.73891 0.47783 0.15442 1.00000
  S10 S 0.08311 0.16622 0.07245 1.00000
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