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U6SeS12

Alexandria ALEX

Alex-ID: agm003684643 · 空间群: R-3m (#166)

基础信息

化学式
U6SeS12
Alex-ID
agm003684643
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
446.79
ų
晶胞参数 a
7.9210
Å
晶胞参数 b
7.9210
Å
晶胞参数 c
7.9210
Å
α 角
103.60
°
β 角
103.60
°
γ 角
103.60
°

组成

元素组成(原子分数)
组成信息
化学式
U6SeS12
U
6.00 · 31.6%
Se
1.00 · 5.3%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1664
eV/atom
形成能
-1.5848
eV/atom
校正后总能量
-150.8611
eV
原始总能量
-142.8996
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
36.5835
总磁矩
10.0012
μB

其他信息

原型 ID

AB6C12_10_spg166

分解产物

US2 Se

计算时间

2022-04-13 07:29:29.845934

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: agm003684643).

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 agm003684643
data_agm003684643
_cell_length_a     7.92096
_cell_length_b     7.92096
_cell_length_c     7.92096
_cell_angle_alpha  103.59636
_cell_angle_beta   103.59636
_cell_angle_gamma  103.59636
_cell_volume       446.78767
_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
  U1 U 0.66514 0.24577 0.24577 1.00000
  U2 U 0.24577 0.24577 0.66514 1.00000
  U3 U 0.24577 0.66514 0.24577 1.00000
  U4 U 0.75423 0.75423 0.33486 1.00000
  U5 U 0.33486 0.75423 0.75423 1.00000
  U6 U 0.75423 0.33486 0.75423 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87115 0.12885 0.50000 1.00000
  S2 S 0.81022 0.54597 0.54597 1.00000
  S3 S 0.54597 0.54597 0.81022 1.00000
  S4 S 0.45403 0.18978 0.45403 1.00000
  S5 S 0.45403 0.45403 0.18978 1.00000
  S6 S 0.18978 0.45403 0.45403 1.00000
  S7 S 0.12885 0.50000 0.87115 1.00000
  S8 S 0.50000 0.87115 0.12885 1.00000
  S9 S 0.12885 0.87115 0.50000 1.00000
  S10 S 0.87115 0.50000 0.12885 1.00000
  S11 S 0.50000 0.12885 0.87115 1.00000
  S12 S 0.54597 0.81022 0.54597 1.00000
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