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UCu2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635508 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
UCu2(AgSe2)3
Alex-ID
agm004635508
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
254.76
ų
晶胞参数 a
6.5464
Å
晶胞参数 b
6.5464
Å
晶胞参数 c
6.8984
Å
α 角
100.08
°
β 角
100.08
°
γ 角
114.41
°

组成

元素组成（原子分数）
组成信息
化学式
UCu2(AgSe2)3
U
1.00 · 8.3%
Cu
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-0.3262
eV/atom
校正后总能量
-53.0204
eV
原始总能量
-53.0204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
8.7286
总磁矩
0.5425
μB

其他信息

原型 ID

AB2C3D6_215_spg12

分解产物

UCu7Se6 UAg7Se6 CuSe USe3

计算时间

2022-06-27 03:57:20.204151

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: agm004635508).

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 agm004635508
data_agm004635508
_cell_length_a     6.54639
_cell_length_b     6.54639
_cell_length_c     6.89841
_cell_angle_alpha  100.08379
_cell_angle_beta   100.08379
_cell_angle_gamma  114.40794
_cell_volume       254.75844
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.32182 0.67818 0.00000 1.00000
  Cu2 Cu 0.67818 0.32182 0.00000 1.00000
  Ag1 Ag 0.13481 0.86519 0.50000 1.00000
  Ag2 Ag 0.86519 0.13481 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.95618 0.60387 0.74897 1.00000
  Se2 Se 0.69772 0.69772 0.19388 1.00000
  Se3 Se 0.04382 0.39613 0.25103 1.00000
  Se4 Se 0.60387 0.95618 0.74897 1.00000
  Se5 Se 0.30228 0.30228 0.80612 1.00000
  Se6 Se 0.39613 0.04382 0.25103 1.00000
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