导航

HEAS Data Platform · 材料科学计算数据库

Y5US6

Alexandria ALEX

Alex-ID: agm006121237 · 空间群: C2/m (#12)

基础信息

化学式
Y5US6
Alex-ID
agm006121237
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
254.32
ų
晶胞参数 a
6.7899
Å
晶胞参数 b
6.7813
Å
晶胞参数 c
6.7736
Å
α 角
59.96
°
β 角
80.32
°
γ 角
70.38
°

组成

元素组成(原子分数)
组成信息
化学式
Y5US6
Y
5.00 · 41.7%
S
6.00 · 50.0%
U
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0329
eV/atom
形成能
-2.2076
eV/atom
校正后总能量
-94.8592
eV
原始总能量
-90.8784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0111
eV
费米能级态密度
11.6927
总磁矩
2.9177
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Y7S8 U2S YS

计算时间

2023-09-09 22:41:50.898171

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: agm006121237).

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 agm006121237
data_agm006121237
_cell_length_a     6.78991
_cell_length_b     6.78135
_cell_length_c     6.77363
_cell_angle_alpha  59.96230
_cell_angle_beta   80.32324
_cell_angle_gamma  70.37902
_cell_volume       254.32422
_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
  Y1 Y 0.50000 0.17062 0.65876 1.00000
  Y2 Y 1.00000 0.33219 0.33563 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.66781 0.66437 1.00000
  Y5 Y 0.50000 0.82938 0.34124 1.00000
  S1 S 0.75110 0.08341 0.33132 1.00000
  S2 S 0.24890 0.58527 0.33132 1.00000
  S3 S 0.25193 0.24879 0.00000 1.00000
  S4 S 0.74807 0.75121 1.00000 1.00000
  S5 S 0.75110 0.41473 0.66868 1.00000
  S6 S 0.24890 0.91659 0.66868 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
获取直接链接