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U3Hg3AuSe8

Alexandria ALEX

Alex-ID: agm004688982 · 空间群: C2/m (#12)

基础信息

化学式
U3Hg3AuSe8
Alex-ID
agm004688982
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
523.38
ų
晶胞参数 a
8.2869
Å
晶胞参数 b
7.8741
Å
晶胞参数 c
10.3617
Å
α 角
110.61
°
β 角
90.00
°
γ 角
121.75
°

组成

元素组成(原子分数)
组成信息
化学式
U3Hg3AuSe8
U
3.00 · 20.0%
Hg
3.00 · 20.0%
Au
1.00 · 6.7%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
-0.6183
eV/atom
校正后总能量
-75.4241
eV
原始总能量
-75.4241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
15.9651
总磁矩
3.4049
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

HgSe USe2 Au Hg

计算时间

2022-07-03 05:19:27.723642

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: agm004688982).

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 agm004688982
data_agm004688982
_cell_length_a     8.28689
_cell_length_b     7.87412
_cell_length_c     10.36166
_cell_angle_alpha  110.60706
_cell_angle_beta   90.00000
_cell_angle_gamma  121.74976
_cell_volume       523.38309
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.27422 0.54843 0.33166 1.00000
  Se2 Se 0.72578 0.45157 0.66834 1.00000
  Se3 Se 0.79044 0.58088 0.34460 1.00000
  Se4 Se 0.20956 0.41912 0.65540 1.00000
  Se5 Se 0.75559 0.06775 0.32519 1.00000
  Se6 Se 0.24441 0.93225 0.67481 1.00000
  Se7 Se 0.31216 0.06775 0.32519 1.00000
  Se8 Se 0.68784 0.93225 0.67481 1.00000
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