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Dy3UCu3S8

Alexandria ALEX

Alex-ID: agm048353264 · 空间群: P1 (#1)

基础信息

化学式
Dy3UCu3S8
Alex-ID
agm048353264
元素数
4
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
332.40
ų
晶胞参数 a
7.2866
Å
晶胞参数 b
7.2721
Å
晶胞参数 c
7.9614
Å
α 角
106.04
°
β 角
106.27
°
γ 角
113.73
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3UCu3S8
Dy
3.00 · 20.0%
U
1.00 · 6.7%
Cu
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0188
eV/atom
形成能
-1.7140
eV/atom
校正后总能量
-96.3083
eV
原始总能量
-91.0006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0402
eV
费米能级态密度
5.7708
总磁矩
2.0000
μB

其他信息

原型 ID

AB3C3D8_41_spg12

分解产物

U3Cu2S7 U(CuS)4 Dy2S3

计算时间

2025-02-06 17:52:30

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: agm048353264).

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 agm048353264
data_agm048353264
_cell_length_a     7.28664
_cell_length_b     7.27207
_cell_length_c     7.96136
_cell_angle_alpha  106.04204
_cell_angle_beta   106.27462
_cell_angle_gamma  113.72995
_cell_volume       332.39666
_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
  Dy1 Dy 0.38314 0.44032 0.78108 1.00000
  Dy2 Dy 0.39398 0.42397 0.29025 1.00000
  Dy3 Dy 0.87969 0.94083 0.28426 1.00000
  U1 U 0.88937 0.92996 0.78235 1.00000
  Cu1 Cu 0.86348 0.29034 0.11952 1.00000
  Cu2 Cu 0.90917 0.58045 0.95222 1.00000
  Cu3 Cu 0.36342 0.79639 0.61295 1.00000
  S1 S 0.09826 0.40379 0.44465 1.00000
  S2 S 0.67582 0.48460 0.11273 1.00000
  S3 S 0.59377 0.87841 0.45654 1.00000
  S4 S 0.16091 0.96443 0.11385 1.00000
  S5 S 0.59763 0.90552 0.94063 1.00000
  S6 S 0.17308 0.98647 0.61483 1.00000
  S7 S 0.09863 0.38714 0.95894 1.00000
  S8 S 0.68174 0.48082 0.63218 1.00000
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