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U6As3SeS2

Alexandria ALEX

Alex-ID: agm004635641 · 空间群: C2/m (#12)

基础信息

化学式
U6As3SeS2
Alex-ID
agm004635641
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
272.83
ų
晶胞参数 a
7.0551
Å
晶胞参数 b
7.0551
Å
晶胞参数 c
6.7566
Å
α 角
100.05
°
β 角
100.05
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
U6As3SeS2
U
6.00 · 50.0%
As
3.00 · 25.0%
Se
1.00 · 8.3%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-1.0895
eV/atom
校正后总能量
-106.4977
eV
原始总能量
-105.1708
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
29.9314
总磁矩
14.3617
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

U4As3Se U5AsS4 U2Se U2Se3

计算时间

2022-06-29 21:48:27.538905

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: agm004635641).

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 agm004635641
data_agm004635641
_cell_length_a     7.05511
_cell_length_b     7.05511
_cell_length_c     6.75661
_cell_angle_alpha  100.05123
_cell_angle_beta   100.05123
_cell_angle_gamma  120.02913
_cell_volume       272.83455
_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 0.91935 0.57696 0.75875 1.00000
  U2 U 0.73521 0.73521 0.23527 1.00000
  U3 U 0.08065 0.42304 0.24125 1.00000
  U4 U 0.57696 0.91935 0.75875 1.00000
  U5 U 0.26479 0.26479 0.76473 1.00000
  U6 U 0.42304 0.08065 0.24125 1.00000
  As1 As 0.16128 0.83872 0.50000 1.00000
  As2 As 0.83872 0.16128 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33209 0.66791 0.00000 1.00000
  S2 S 0.66791 0.33209 0.00000 1.00000
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