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UCr2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004635952 · 空间群: C2/m (#12)

基础信息

化学式
UCr2(AgSe2)3
Alex-ID
agm004635952
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
274.14
ų
晶胞参数 a
6.6845
Å
晶胞参数 b
6.6845
Å
晶胞参数 c
7.2237
Å
α 角
95.25
°
β 角
95.25
°
γ 角
120.23
°

组成

元素组成(原子分数)
组成信息
化学式
UCr2(AgSe2)3
U
1.00 · 8.3%
Cr
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
0.1265
eV/atom
形成能
-0.4430
eV/atom
校正后总能量
-65.3478
eV
原始总能量
-65.3478
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0446
eV
费米能级态密度
5.0707
总磁矩
9.0081
μB

其他信息

原型 ID

AB2C3D6_195_spg12

分解产物

U(CrSe3)2 Ag

计算时间

2022-06-27 03:44:41.785908

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: agm004635952).

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 agm004635952
data_agm004635952
_cell_length_a     6.68451
_cell_length_b     6.68451
_cell_length_c     7.22369
_cell_angle_alpha  95.25462
_cell_angle_beta   95.25462
_cell_angle_gamma  120.22671
_cell_volume       274.13864
_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
  Cr1 Cr 0.33695 0.66305 0.00000 1.00000
  Cr2 Cr 0.66305 0.33695 0.00000 1.00000
  Ag1 Ag 0.24030 0.75970 0.50000 1.00000
  Ag2 Ag 0.75970 0.24030 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.96283 0.60343 0.78866 1.00000
  Se2 Se 0.68420 0.68420 0.21212 1.00000
  Se3 Se 0.03717 0.39657 0.21134 1.00000
  Se4 Se 0.60343 0.96283 0.78866 1.00000
  Se5 Se 0.31580 0.31580 0.78788 1.00000
  Se6 Se 0.39657 0.03717 0.21134 1.00000
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