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Dy2US3

Alexandria ALEX

Alex-ID: agm005649971 · 空间群: C2/m (#12)

基础信息

化学式
Dy2US3
Alex-ID
agm005649971
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
250.89
ų
晶胞参数 a
6.7237
Å
晶胞参数 b
6.7237
Å
晶胞参数 c
6.7923
Å
α 角
99.49
°
β 角
99.49
°
γ 角
120.05
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2US3
Dy
4.00 · 33.3%
U
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-2.0967
eV/atom
校正后总能量
-90.9161
eV
原始总能量
-86.9353
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
14.9200
总磁矩
5.4797
μB

其他信息

原型 ID

AB2C3_417_spg8

分解产物

Dy5S6 US U2S

计算时间

2023-08-25 03:49:31.540571

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: agm005649971).

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 agm005649971
data_agm005649971
_cell_length_a     6.72366
_cell_length_b     6.72366
_cell_length_c     6.79234
_cell_angle_alpha  99.49490
_cell_angle_beta   99.49491
_cell_angle_gamma  120.04873
_cell_volume       250.89095
_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 0.83334 0.16666 0.50000 1.00000
  Dy2 Dy 0.33333 0.66666 0.00000 1.00000
  Dy3 Dy 0.16849 0.83151 0.50000 1.00000
  Dy4 Dy 0.49818 0.50182 0.50000 1.00000
  U1 U 0.99965 0.00035 1.00000 1.00000
  U2 U 0.66702 0.33298 1.00000 1.00000
  S1 S 0.58403 0.91736 0.74996 1.00000
  S2 S 0.08264 0.41597 0.25004 1.00000
  S3 S 0.91554 0.58287 0.74886 1.00000
  S4 S 0.24955 0.24887 0.74886 1.00000
  S5 S 0.41713 0.08446 0.25114 1.00000
  S6 S 0.75113 0.75046 0.25114 1.00000
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