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Ba3US6

Alexandria ALEX

Alex-ID: agm005993370 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Ba3US6
Alex-ID
agm005993370
元素数
3
位点数
20
空间群
R-3c (#167)
晶系
trigonal
体积
633.88
ų
晶胞参数 a
8.5905
Å
晶胞参数 b
8.5905
Å
晶胞参数 c
8.5905
Å
α 角
89.53
°
β 角
89.53
°
γ 角
89.53
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3US6
Ba
6.00 · 30.0%
U
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1854
eV/atom
校正后总能量
-127.3505
eV
原始总能量
-119.3890
eV

电子结构

间接带隙
0.8585
eV
直接带隙
0.8794
eV
费米能级态密度
-0.2067
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C6_65_spg9

分解产物

Ba3US6

计算时间

2023-09-22 08:10:06

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: agm005993370).

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 agm005993370
data_agm005993370
_cell_length_a     8.59045
_cell_length_b     8.59045
_cell_length_c     8.59045
_cell_angle_alpha  89.53325
_cell_angle_beta   89.53325
_cell_angle_gamma  89.53325
_cell_volume       633.87741
_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 0.38839 0.11161 0.75000 1.00000
  Ba2 Ba 0.11161 0.75000 0.38839 1.00000
  Ba3 Ba 0.75000 0.38839 0.11161 1.00000
  Ba4 Ba 0.88839 0.25000 0.61161 1.00000
  Ba5 Ba 0.25000 0.61161 0.88839 1.00000
  Ba6 Ba 0.61161 0.88839 0.25000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.92633 0.71778 0.06414 1.00000
  S2 S 0.71778 0.06414 0.92633 1.00000
  S3 S 0.06414 0.92633 0.71778 1.00000
  S4 S 0.42633 0.56414 0.21778 1.00000
  S5 S 0.56414 0.21778 0.42633 1.00000
  S6 S 0.21778 0.42633 0.56414 1.00000
  S7 S 0.07367 0.28222 0.93586 1.00000
  S8 S 0.28222 0.93586 0.07367 1.00000
  S9 S 0.93586 0.07367 0.28222 1.00000
  S10 S 0.57367 0.43586 0.78222 1.00000
  S11 S 0.43586 0.78222 0.57367 1.00000
  S12 S 0.78222 0.57367 0.43586 1.00000
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